1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide

C29H30N2O6S — CID 59206690

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCCCC3CO)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H30N2O6S/c32-18-24-6-1-2-15-31(24)38(34,35)25-10-7-20(8-11-25)21-4-3-5-23(16-21)30-28(33)29(13-14-29)22-9-12-26-27(17-22)37-19-36-26/h3-5,7-12,16-17,24,32H,1-2,6,13-15,18-19H2,(H,30,33)
InChIKeyKYEGFVFDOBGTFG-UHFFFAOYSA-N
MW534.63 g/mol
LogP4.29
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59206690) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID59206690
Molecular FormulaC29H30N2O6S
Molecular Weight534.63 g/mol
Exact Mass534.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCCCC3CO)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C29H30N2O6S/c32-18-24-6-1-2-15-31(24)38(34,35)25-10-7-20(8-11-25)21-4-3-5-23(16-21)30-28(33)29(13-14-29)22-9-12-26-27(17-22)37-19-36-26/h3-5,7-12,16-17,24,32H,1-2,6,13-15,18-19H2,(H,30,33)
InChIKeyKYEGFVFDOBGTFG-UHFFFAOYSA-N
XLogP4.29
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160776634
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161128644
1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206705
1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161491383
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159954531
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen
CID 161356464
N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide
CID 59447930
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-(2-methyl-1H-indol-5-yl)phenyl]cyclopropane-1-carboxamide;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(2,3-dihydro-1H-indol-5-yl)-4-methylphenyl]ethanone;N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
CID 160606430
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]phenyl]ethanone
CID 160553321
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-oxolan-2-yl]methylamino]sulfanylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate
CID 159502555
2-(2-aminoethoxy)ethanol;1-(1,3-benzodioxol-5-yl)-N-[3-(4-sulfanylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen;dihydrate
CID 157477856
1,3-benzodioxole;2-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-4-methylphenyl]-1-(1-methylcyclopropyl)ethanone;methane
CID 158674886

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide (CID 59206690) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCCCC3CO)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is KYEGFVFDOBGTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c32-18-24-6-1-2-15-31(24)38(34,35)25-10-7-20(8-11-25)21-4-3-5-23(16-21)30-28(33)29(13-14-29)22-9-12-26-27(17-22)37-19-36-26/h3-5,7-12,16-17,24,32H,1-2,6,13-15,18-19H2,(H,30,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).