1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

C31H36N2O5S — CID 157172094

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1.[H][H]
InChIInChI=1S/C31H34N2O5S.H2/c1-21-8-12-24(32-30(34)31(16-17-31)23-11-15-28-29(18-23)38-20-37-28)19-27(21)22-9-13-26(14-10-22)39(35,36)33(2)25-6-4-3-5-7-25;/h8-15,18-19,25H,3-7,16-17,20H2,1-2H3,(H,32,34);1H
InChIKeyANOYANVXNGFKPB-UHFFFAOYSA-N
MW548.71 g/mol
LogP6.26
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 157172094) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID157172094
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1.[H][H]
InChIInChI=1S/C31H34N2O5S.H2/c1-21-8-12-24(32-30(34)31(16-17-31)23-11-15-28-29(18-23)38-20-37-28)19-27(21)22-9-13-26(14-10-22)39(35,36)33(2)25-6-4-3-5-7-25;/h8-15,18-19,25H,3-7,16-17,20H2,1-2H3,(H,32,34);1H
InChIKeyANOYANVXNGFKPB-UHFFFAOYSA-N
XLogP6.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162127444
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-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159855045
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide
CID 59206811
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-[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-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206259
(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-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159958908
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-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 157172094) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1.[H][H].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is ANOYANVXNGFKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S.H2/c1-21-8-12-24(32-30(34)31(16-17-31)23-11-15-28-29(18-23)38-20-37-28)19-27(21)22-9-13-26(14-10-22)39(35,36)33(2)25-6-4-3-5-7-25;/h8-15,18-19,25H,3-7,16-17,20H2,1-2H3,(H,32,34);1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 548.71 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 157172094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).