4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C25H30ClN3O5S — CID 67193563

IUPAC4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc(C(=O)N2CCC[C@H]2CO)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O5S/c26-20-10-12-22(13-11-20)35(33,34)29(23-5-1-2-14-27-24(23)31)16-18-6-8-19(9-7-18)25(32)28-15-3-4-21(28)17-30/h6-13,21,23,30H,1-5,14-17H2,(H,27,31)/t21-,23+/m0/s1
InChIKeyJSLPCEDGBNJYOS-JTHBVZDNSA-N
MW520.05 g/mol
LogP2.80
Rot. Bonds7

About 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 67193563) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID67193563
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC Name4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc(C(=O)N2CCC[C@H]2CO)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O5S/c26-20-10-12-22(13-11-20)35(33,34)29(23-5-1-2-14-27-24(23)31)16-18-6-8-19(9-7-18)25(32)28-15-3-4-21(28)17-30/h6-13,21,23,30H,1-5,14-17H2,(H,27,31)/t21-,23+/m0/s1
InChIKeyJSLPCEDGBNJYOS-JTHBVZDNSA-N
XLogP2.80
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide
CID 67192929
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
CID 67195742
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
CID 158039946
N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67197328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 67193563) is 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is O=C1NCCCC[C@H]1N(Cc1ccc(C(=O)N2CCC[C@H]2CO)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is JSLPCEDGBNJYOS-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H30ClN3O5S/c26-20-10-12-22(13-11-20)35(33,34)29(23-5-1-2-14-27-24(23)31)16-18-6-8-19(9-7-18)25(32)28-15-3-4-21(28)17-30/h6-13,21,23,30H,1-5,14-17H2,(H,27,31)/t21-,23+/m0/s1.
What are the key properties of 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 520.05 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 67193563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).