4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide

C23H27N3O4S2 — CID 39911262

IUPAC4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCSc4ccccc43)CC2=O)cc1
InChIInChI=1S/C23H27N3O4S2/c1-3-24(4-2)32(29,30)19-11-9-18(10-12-19)26-16-17(15-22(26)27)23(28)25-13-14-31-21-8-6-5-7-20(21)25/h5-12,17H,3-4,13-16H2,1-2H3/t17-/m0/s1
InChIKeyUXEIUUMQIAPPRT-KRWDZBQOSA-N
MW473.62 g/mol
LogP3.21
Rot. Bonds6

About 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide

4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 39911262) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide
PubChem CID39911262
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCSc4ccccc43)CC2=O)cc1
InChIInChI=1S/C23H27N3O4S2/c1-3-24(4-2)32(29,30)19-11-9-18(10-12-19)26-16-17(15-22(26)27)23(28)25-13-14-31-21-8-6-5-7-20(21)25/h5-12,17H,3-4,13-16H2,1-2H3/t17-/m0/s1
InChIKeyUXEIUUMQIAPPRT-KRWDZBQOSA-N
XLogP3.21
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218
4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 43049809
N,N-diethyl-4-[(4R)-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 51565671
(3R)-N-cyclopropyl-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8623353
1-[1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 55438508
1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one
CID 55623585
(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 46669757
N-butyl-1-[4-(diethylsulfamoyl)phenyl]-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 55359689
N-(2-aminoethyl)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 119383439
N-[4-(diethylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081891
(3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 40972179
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 40972180

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide (CID 39911262) is 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCSc4ccccc43)CC2=O)cc1.
What is the InChIKey of 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is UXEIUUMQIAPPRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-3-24(4-2)32(29,30)19-11-9-18(10-12-19)26-16-17(15-22(26)27)23(28)25-13-14-31-21-8-6-5-7-20(21)25/h5-12,17H,3-4,13-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide?
4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 473.62 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 39911262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).