N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride

C19H27ClN4O3S — CID 70120599

IUPACN-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
SMILESCl.N#C[C@@H]1CCCN1C(=O)CNC1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H26N4O3S.ClH/c20-13-17-5-4-12-23(17)19(24)14-21-15-8-10-16(11-9-15)22-27(25,26)18-6-2-1-3-7-18;/h1-3,6-7,15-17,21-22H,4-5,8-12,14H2;1H/t15?,16?,17-;/m0./s1
InChIKeyXMJNAXQJLPIKLY-NVZCODBPSA-N
MW426.97 g/mol
LogP1.80
Rot. Bonds6

About N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride

N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride (PubChem CID 70120599) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
PubChem CID70120599
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC NameN-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
SMILESCl.N#C[C@@H]1CCCN1C(=O)CNC1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H26N4O3S.ClH/c20-13-17-5-4-12-23(17)19(24)14-21-15-8-10-16(11-9-15)22-27(25,26)18-6-2-1-3-7-18;/h1-3,6-7,15-17,21-22H,4-5,8-12,14H2;1H/t15?,16?,17-;/m0./s1
InChIKeyXMJNAXQJLPIKLY-NVZCODBPSA-N
XLogP1.80
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 21109971
N-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]benzamide
CID 11667534
N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11655491
1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea
CID 11717646
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 143027583
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
4-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]piperazine-1-carboxamide
CID 10362981
2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid
CID 20754679
(2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 70058517
(2S)-1-[2-[[2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 68777223

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride (CID 70120599) is N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride is Cl.N#C[C@@H]1CCCN1C(=O)CNC1CCC(NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride?
The InChIKey is XMJNAXQJLPIKLY-NVZCODBPSA-N. The full InChI is InChI=1S/C19H26N4O3S.ClH/c20-13-17-5-4-12-23(17)19(24)14-21-15-8-10-16(11-9-15)22-27(25,26)18-6-2-1-3-7-18;/h1-3,6-7,15-17,21-22H,4-5,8-12,14H2;1H/t15?,16?,17-;/m0./s1.
What are the key properties of N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride?
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride has a molecular weight of 426.97 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 70120599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).