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

C20H29FN4O4S — CID 173466226

IUPACN-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(CCF)CC1
InChIInChI=1S/C20H29FN4O4S/c1-15-17(25-9-4-7-19(25)26)5-3-6-18(15)30(28,29)22-16(2)20(27)24-13-11-23(10-8-21)12-14-24/h3,5-6,16,22H,4,7-14H2,1-2H3/t16-/m0/s1
InChIKeyNHAKNUXQINMUJH-INIZCTEOSA-N
MW440.54 g/mol
LogP0.90
Rot. Bonds7

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

N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 173466226) has the molecular formula C20H29FN4O4S and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID173466226
Molecular FormulaC20H29FN4O4S
Molecular Weight440.54 g/mol
Exact Mass440.19
IUPAC NameN-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(CCF)CC1
InChIInChI=1S/C20H29FN4O4S/c1-15-17(25-9-4-7-19(25)26)5-3-6-18(15)30(28,29)22-16(2)20(27)24-13-11-23(10-8-21)12-14-24/h3,5-6,16,22H,4,7-14H2,1-2H3/t16-/m0/s1
InChIKeyNHAKNUXQINMUJH-INIZCTEOSA-N
XLogP0.90
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 71256070
[(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
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
(2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628691
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
(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-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662512
2-[4-[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55942363
(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 70662244
N-[(2S)-3-amino-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-chloro-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 68629670
N-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 31279711

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 173466226) is N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(CCF)CC1.
What is the InChIKey of N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is NHAKNUXQINMUJH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29FN4O4S/c1-15-17(25-9-4-7-19(25)26)5-3-6-18(15)30(28,29)22-16(2)20(27)24-13-11-23(10-8-21)12-14-24/h3,5-6,16,22H,4,7-14H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 440.54 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 173466226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).