N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C17H24ClN5O4S — CID 68629670

IUPACN-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)N1CCNCC1
InChIInChI=1S/C17H24ClN5O4S/c18-16-13(23-8-2-5-15(23)24)3-1-4-14(16)28(26,27)21-12(11-19)17(25)22-9-6-20-7-10-22/h1,3-4,12,20-21H,2,5-11,19H2/t12-/m0/s1
InChIKeyQPJPGCIKROLCIM-LBPRGKRZSA-N
MW429.93 g/mol
LogP-0.50
Rot. Bonds6

About N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 68629670) has the molecular formula C17H24ClN5O4S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID68629670
Molecular FormulaC17H24ClN5O4S
Molecular Weight429.93 g/mol
Exact Mass429.12
IUPAC NameN-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)N1CCNCC1
InChIInChI=1S/C17H24ClN5O4S/c18-16-13(23-8-2-5-15(23)24)3-1-4-14(16)28(26,27)21-12(11-19)17(25)22-9-6-20-7-10-22/h1,3-4,12,20-21H,2,5-11,19H2/t12-/m0/s1
InChIKeyQPJPGCIKROLCIM-LBPRGKRZSA-N
XLogP-0.50
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628580
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-3-(3-oxomorpholin-4-yl)benzenesulfonamide
CID 70662529
N-[(2S)-3-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662508
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(5-chlorothiophene-2-carbonyl)amino]propanoic acid
CID 67155325
N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662512
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 68631099
[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide
CID 154132347
2,4-dichloro-N-[(2S)-3-hydroxy-1-oxo-1-piperazin-1-ylpropan-2-yl]benzenesulfonamide
CID 59868380
5-chloro-N-[2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide;hydrochloride
CID 77233478
N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 173466226
2-[4-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetic acid
CID 70662301
(2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628691

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 68629670) is N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cccc(N2CCCC2=O)c1Cl)C(=O)N1CCNCC1.
What is the InChIKey of N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is QPJPGCIKROLCIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24ClN5O4S/c18-16-13(23-8-2-5-15(23)24)3-1-4-14(16)28(26,27)21-12(11-19)17(25)22-9-6-20-7-10-22/h1,3-4,12,20-21H,2,5-11,19H2/t12-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 429.93 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 68629670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).