4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C25H25ClN2O3S — CID 38017636

IUPAC4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C25H25ClN2O3S/c1-18-9-5-6-12-21(18)24(19-10-3-2-4-11-19)27-25(29)20-13-14-22(26)23(17-20)32(30,31)28-15-7-8-16-28/h2-6,9-14,17,24H,7-8,15-16H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyGHADEBAIYMOGEQ-XMMPIXPASA-N
MW469.01 g/mol
LogP4.95
Rot. Bonds6

About 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 38017636) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID38017636
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C25H25ClN2O3S/c1-18-9-5-6-12-21(18)24(19-10-3-2-4-11-19)27-25(29)20-13-14-22(26)23(17-20)32(30,31)28-15-7-8-16-28/h2-6,9-14,17,24H,7-8,15-16H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyGHADEBAIYMOGEQ-XMMPIXPASA-N
XLogP4.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(phenylsulfamoyl)benzamide
CID 94016501
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
CID 132674694
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132666739
4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 92678457
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 2347442
4-chloro-N-(1-pyridin-3-ylethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18162991
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 25488088

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 38017636) is 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccccc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is GHADEBAIYMOGEQ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-18-9-5-6-12-21(18)24(19-10-3-2-4-11-19)27-25(29)20-13-14-22(26)23(17-20)32(30,31)28-15-7-8-16-28/h2-6,9-14,17,24H,7-8,15-16H2,1H3,(H,27,29)/t24-/m1/s1.
What are the key properties of 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 469.01 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 38017636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).