4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide

C25H29ClN2O3S — CID 141280571

IUPAC4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ccc[nH]2)cc1)[C@@H]1CCCCC[C@H]1CO
InChIInChI=1S/C25H29ClN2O3S/c26-22-12-14-23(15-13-22)32(30,31)28(25-7-3-1-2-5-21(25)18-29)17-19-8-10-20(11-9-19)24-6-4-16-27-24/h4,6,8-16,21,25,27,29H,1-3,5,7,17-18H2/t21-,25+/m0/s1
InChIKeyICXGIAUZNMFXRV-SQJMNOBHSA-N
MW473.04 g/mol
LogP5.47
Rot. Bonds7

About 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide

4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 141280571) has the molecular formula C25H29ClN2O3S and a molecular weight of 473.04 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide
PubChem CID141280571
Molecular FormulaC25H29ClN2O3S
Molecular Weight473.04 g/mol
Exact Mass472.16
IUPAC Name4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ccc[nH]2)cc1)[C@@H]1CCCCC[C@H]1CO
InChIInChI=1S/C25H29ClN2O3S/c26-22-12-14-23(15-13-22)32(30,31)28(25-7-3-1-2-5-21(25)18-29)17-19-8-10-20(11-9-19)24-6-4-16-27-24/h4,6,8-16,21,25,27,29H,1-3,5,7,17-18H2/t21-,25+/m0/s1
InChIKeyICXGIAUZNMFXRV-SQJMNOBHSA-N
XLogP5.47
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide (CID 141280571) is 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2ccc[nH]2)cc1)[C@@H]1CCCCC[C@H]1CO.
What is the InChIKey of 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is ICXGIAUZNMFXRV-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H29ClN2O3S/c26-22-12-14-23(15-13-22)32(30,31)28(25-7-3-1-2-5-21(25)18-29)17-19-8-10-20(11-9-19)24-6-4-16-27-24/h4,6,8-16,21,25,27,29H,1-3,5,7,17-18H2/t21-,25+/m0/s1.
What are the key properties of 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide?
4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 473.04 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-N-[[4-(1H-pyrrol-2-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 141280571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).