1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

C27H32N2O5S — CID 162127444

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(C)C)cc1.[H][H].[H][H]
InChIInChI=1S/C27H28N2O5S.2H2/c1-17(2)29-35(31,32)22-9-5-19(6-10-22)23-15-21(8-4-18(23)3)28-26(30)27(12-13-27)20-7-11-24-25(14-20)34-16-33-24;;/h4-11,14-15,17,29H,12-13,16H2,1-3H3,(H,28,30);2*1H
InChIKeyZIFLUDJCPYYUST-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.24
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 162127444) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID162127444
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(C)C)cc1.[H][H].[H][H]
InChIInChI=1S/C27H28N2O5S.2H2/c1-17(2)29-35(31,32)22-9-5-19(6-10-22)23-15-21(8-4-18(23)3)28-26(30)27(12-13-27)20-7-11-24-25(14-20)34-16-33-24;;/h4-11,14-15,17,29H,12-13,16H2,1-3H3,(H,28,30);2*1H
InChIKeyZIFLUDJCPYYUST-UHFFFAOYSA-N
XLogP5.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid
CID 59206291
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206514
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206259
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-2-hydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161498124
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159958908
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206683
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157172094
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206569
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159855045
N-[3-(3-amino-4-methylphenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159139992

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 162127444) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC(C)C)cc1.[H][H].[H][H].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is ZIFLUDJCPYYUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S.2H2/c1-17(2)29-35(31,32)22-9-5-19(6-10-22)23-15-21(8-4-18(23)3)28-26(30)27(12-13-27)20-7-11-24-25(14-20)34-16-33-24;;/h4-11,14-15,17,29H,12-13,16H2,1-3H3,(H,28,30);2*1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 496.63 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 162127444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).