4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide

C31H39N3O2S — CID 44526733

IUPAC4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCN2CCCCC2CCN2CCCC2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H39N3O2S/c35-37(36,31-17-13-28(14-18-31)27-8-2-1-3-9-27)32-29-15-11-26(12-16-29)19-25-34-23-5-4-10-30(34)20-24-33-21-6-7-22-33/h1-3,8-9,11-18,30,32H,4-7,10,19-25H2
InChIKeyWSTUJTFZZOMUPK-UHFFFAOYSA-N
MW517.74 g/mol
LogP6.04
Rot. Bonds10

About 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide

4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 44526733) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID44526733
Molecular FormulaC31H39N3O2S
Molecular Weight517.74 g/mol
Exact Mass517.28
IUPAC Name4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCN2CCCCC2CCN2CCCC2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H39N3O2S/c35-37(36,31-17-13-28(14-18-31)27-8-2-1-3-9-27)32-29-15-11-26(12-16-29)19-25-34-23-5-4-10-30(34)20-24-33-21-6-7-22-33/h1-3,8-9,11-18,30,32H,4-7,10,19-25H2
InChIKeyWSTUJTFZZOMUPK-UHFFFAOYSA-N
XLogP6.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((4-Benzylpiperidin-1-yl)sulfonyl)aniline
CID 2115228
4-[4-[(4-Aminophenyl)methyl]phenyl]benzenesulfonamide
CID 122194786
N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 16123136
4-propan-2-yl-N-[4-[(1R,5S)-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzenesulfonamide
CID 16123138
N-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 16123140
N-[4-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 16123241
N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 16123349
N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-butylbenzenesulfonamide
CID 16123353
N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 16123462
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-phenylbenzenesulfonamide
CID 24886137
4-Butyl-N-(2-methyl-2,3-dihydro-1H-isoindol-5-yl)benzene-1-sulfonamide
CID 44425699
N-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 49865623

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide (CID 44526733) is 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCN2CCCCC2CCN2CCCC2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is WSTUJTFZZOMUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2S/c35-37(36,31-17-13-28(14-18-31)27-8-2-1-3-9-27)32-29-15-11-26(12-16-29)19-25-34-23-5-4-10-30(34)20-24-33-21-6-7-22-33/h1-3,8-9,11-18,30,32H,4-7,10,19-25H2.
What are the key properties of 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide?
4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 517.74 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44526733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).