1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen

C104H116N6O13S2 — CID 158046157

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen
SMILESCCOc1ccc(-c2cc(NC(=O)C3(c4ccc(OC)cc4)CC3)ccc2C)cc1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccccc4)CCCCC3)c2)cc1.COc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cn1.CS(=O)(=O)CCc1ccc(-c2cccc(NC(=O)C3(c4ccccc4)CCCCC3)c2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H31NO3S.C26H28N2O3S.C26H27NO3.C24H22N2O4.4H2/c1-33(31,32)20-17-22-13-15-23(16-14-22)24-9-8-12-26(21-24)29-27(30)28(18-6-3-7-19-28)25-10-4-2-5-11-25;1-27-32(30,31)24-15-13-20(14-16-24)21-9-8-12-23(19-21)28-25(29)26(17-6-3-7-18-26)22-10-4-2-5-11-22;1-4-30-23-11-6-19(7-12-23)24-17-21(10-5-18(24)2)27-25(28)26(15-16-26)20-8-13-22(29-3)14-9-20;1-15-3-6-18(12-19(15)16-4-8-22(28-2)25-13-16)26-23(27)24(9-10-24)17-5-7-20-21(11-17)30-14-29-20;;;;/h2,4-5,8-16,21H,3,6-7,17-20H2,1H3,(H,29,30);2,4-5,8-16,19,27H,3,6-7,17-18H2,1H3,(H,28,29);5-14,17H,4,15-16H2,1-3H3,(H,27,28);3-8,11-13H,9-10,14H2,1-2H3,(H,26,27);4*1H
InChIKeyFIXZXCBGZWMZRC-UHFFFAOYSA-N
MW1722.23 g/mol
LogP22.07
Rot. Bonds25

About 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen (PubChem CID 158046157) has the molecular formula C104H116N6O13S2 and a molecular weight of 1722.23 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen
PubChem CID158046157
Molecular FormulaC104H116N6O13S2
Molecular Weight1722.23 g/mol
Exact Mass1720.80
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen
SMILESCCOc1ccc(-c2cc(NC(=O)C3(c4ccc(OC)cc4)CC3)ccc2C)cc1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccccc4)CCCCC3)c2)cc1.COc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cn1.CS(=O)(=O)CCc1ccc(-c2cccc(NC(=O)C3(c4ccccc4)CCCCC3)c2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H31NO3S.C26H28N2O3S.C26H27NO3.C24H22N2O4.4H2/c1-33(31,32)20-17-22-13-15-23(16-14-22)24-9-8-12-26(21-24)29-27(30)28(18-6-3-7-19-28)25-10-4-2-5-11-25;1-27-32(30,31)24-15-13-20(14-16-24)21-9-8-12-23(19-21)28-25(29)26(17-6-3-7-18-26)22-10-4-2-5-11-22;1-4-30-23-11-6-19(7-12-23)24-17-21(10-5-18(24)2)27-25(28)26(15-16-26)20-8-13-22(29-3)14-9-20;1-15-3-6-18(12-19(15)16-4-8-22(28-2)25-13-16)26-23(27)24(9-10-24)17-5-7-20-21(11-17)30-14-29-20;;;;/h2,4-5,8-16,21H,3,6-7,17-20H2,1H3,(H,29,30);2,4-5,8-16,19,27H,3,6-7,17-18H2,1H3,(H,28,29);5-14,17H,4,15-16H2,1-3H3,(H,27,28);3-8,11-13H,9-10,14H2,1-2H3,(H,26,27);4*1H
InChIKeyFIXZXCBGZWMZRC-UHFFFAOYSA-N
XLogP22.07
TPSA255.75 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.23
LogP ≤ 522.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen (CID 158046157) is 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen is CCOc1ccc(-c2cc(NC(=O)C3(c4ccc(OC)cc4)CC3)ccc2C)cc1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccccc4)CCCCC3)c2)cc1.COc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cn1.CS(=O)(=O)CCc1ccc(-c2cccc(NC(=O)C3(c4ccccc4)CCCCC3)c2)cc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen?
The InChIKey is FIXZXCBGZWMZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3S.C26H28N2O3S.C26H27NO3.C24H22N2O4.4H2/c1-33(31,32)20-17-22-13-15-23(16-14-22)24-9-8-12-26(21-24)29-27(30)28(18-6-3-7-19-28)25-10-4-2-5-11-25;1-27-32(30,31)24-15-13-20(14-16-24)21-9-8-12-23(19-21)28-25(29)26(17-6-3-7-18-26)22-10-4-2-5-11-22;1-4-30-23-11-6-19(7-12-23)24-17-21(10-5-18(24)2)27-25(28)26(15-16-26)20-8-13-22(29-3)14-9-20;1-15-3-6-18(12-19(15)16-4-8-22(28-2)25-13-16)26-23(27)24(9-10-24)17-5-7-20-21(11-17)30-14-29-20;;;;/h2,4-5,8-16,21H,3,6-7,17-20H2,1H3,(H,29,30);2,4-5,8-16,19,27H,3,6-7,17-18H2,1H3,(H,28,29);5-14,17H,4,15-16H2,1-3H3,(H,27,28);3-8,11-13H,9-10,14H2,1-2H3,(H,26,27);4*1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen?
1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen has a molecular weight of 1722.23 g/mol, XLogP of 22.07, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;N-[3-(4-ethoxyphenyl)-4-methylphenyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158046157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).