(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H17ClN2O4S — CID 95080050

IUPAC(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C21H17ClN2O4S/c22-16-10-4-5-11-17(16)23-21(25)20-14-24(18-12-6-7-13-19(18)28-20)29(26,27)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,23,25)/t20-/m0/s1
InChIKeyGLTWHFKTFTXQKK-FQEVSTJZSA-N
MW428.90 g/mol
LogP3.93
Rot. Bonds4

About (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080050) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080050
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C21H17ClN2O4S/c22-16-10-4-5-11-17(16)23-21(25)20-14-24(18-12-6-7-13-19(18)28-20)29(26,27)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,23,25)/t20-/m0/s1
InChIKeyGLTWHFKTFTXQKK-FQEVSTJZSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-N-(3-chloro-2-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080886
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629
ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate
CID 43876182
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096501
4-(benzenesulfonyl)-N-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096510
(2R)-N-(3-chloro-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28576822
(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054479
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080050) is (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GLTWHFKTFTXQKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c22-16-10-4-5-11-17(16)23-21(25)20-14-24(18-12-6-7-13-19(18)28-20)29(26,27)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).