N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C20H30N4O4S — CID 71256070

IUPACN-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCCN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(N3CCCC3=O)c2C)CC1
InChIInChI=1S/C20H30N4O4S/c1-4-22-11-13-23(14-12-22)20(26)16(3)21-29(27,28)18-8-5-7-17(15(18)2)24-10-6-9-19(24)25/h5,7-8,16,21H,4,6,9-14H2,1-3H3/t16-/m0/s1
InChIKeyPXSXRFPBBXXQPR-INIZCTEOSA-N
MW422.55 g/mol
LogP0.95
Rot. Bonds6

About N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 71256070) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID71256070
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC NameN-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCCN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(N3CCCC3=O)c2C)CC1
InChIInChI=1S/C20H30N4O4S/c1-4-22-11-13-23(14-12-22)20(26)16(3)21-29(27,28)18-8-5-7-17(15(18)2)24-10-6-9-19(24)25/h5,7-8,16,21H,4,6,9-14H2,1-3H3/t16-/m0/s1
InChIKeyPXSXRFPBBXXQPR-INIZCTEOSA-N
XLogP0.95
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 173466226
[(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-[(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
ethyl 2-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]acetate
CID 70662486
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
2,5-dichloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 126396890
2-[4-[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55942363
(2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628691
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628580
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 68629670
1-(2-propan-2-ylsulfonylphenyl)pyrrolidin-2-one
CID 166609167

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 71256070) is N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is CCN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(N3CCCC3=O)c2C)CC1.
What is the InChIKey of N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is PXSXRFPBBXXQPR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-4-22-11-13-23(14-12-22)20(26)16(3)21-29(27,28)18-8-5-7-17(15(18)2)24-10-6-9-19(24)25/h5,7-8,16,21H,4,6,9-14H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 422.55 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 71256070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).