4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide

C17H19ClN4O3S — CID 23645916

IUPAC4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1
InChIInChI=1S/C17H19ClN4O3S/c18-11-1-3-14(4-2-11)26(24,25)21-12-7-15(20-9-12)17(23)22-13(8-19)5-10-6-16(10)22/h1-4,10,12-13,15-16,20-21H,5-7,9H2/t10-,12+,13+,15+,16+/m1/s1
InChIKeyVLFPNEGRKDEGFL-QTZPLXLNSA-N
MW394.88 g/mol
LogP0.86
Rot. Bonds4

About 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide

4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23645916) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID23645916
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1
InChIInChI=1S/C17H19ClN4O3S/c18-11-1-3-14(4-2-11)26(24,25)21-12-7-15(20-9-12)17(23)22-13(8-19)5-10-6-16(10)22/h1-4,10,12-13,15-16,20-21H,5-7,9H2/t10-,12+,13+,15+,16+/m1/s1
InChIKeyVLFPNEGRKDEGFL-QTZPLXLNSA-N
XLogP0.86
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide with MolForge

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566833
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71567107
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 90656578
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 127038719
3-[2-[4-(4-Chlorophenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2997547
4-(1-((4-Chlorophenyl)sulfonyl)piperidine-3-carbonyl)-3-methylpiperazin-2-one
CID 44116517
1-(4-Chlorobenzenesulfonyl)-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
1-{1-[(4-Chlorophenyl)sulfonyl]prolyl}piperidine-4-carboxamide
CID 16415905
(2S)-8-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97532558
(2S)-1-[2-[[3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 16223914
(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
CID 90656577
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
CID 90656579

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide (CID 23645916) is 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1.
What is the InChIKey of 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is VLFPNEGRKDEGFL-QTZPLXLNSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c18-11-1-3-14(4-2-11)26(24,25)21-12-7-15(20-9-12)17(23)22-13(8-19)5-10-6-16(10)22/h1-4,10,12-13,15-16,20-21H,5-7,9H2/t10-,12+,13+,15+,16+/m1/s1.
What are the key properties of 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide?
4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 394.88 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,5S)-5-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carbonyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23645916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).