(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H18ClN3O4S — CID 95080367

IUPAC(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESN#CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C23H18ClN3O4S/c24-17-8-11-21-20(14-17)27(32(29,30)19-4-2-1-3-5-19)15-22(31-21)23(28)26-18-9-6-16(7-10-18)12-13-25/h1-11,14,22H,12,15H2,(H,26,28)/t22-/m1/s1
InChIKeyPYRVRFISBAYFSL-JOCHJYFZSA-N
MW467.93 g/mol
LogP4.00
Rot. Bonds5

About (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080367) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080367
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Name(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESN#CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C23H18ClN3O4S/c24-17-8-11-21-20(14-17)27(32(29,30)19-4-2-1-3-5-19)15-22(31-21)23(28)26-18-9-6-16(7-10-18)12-13-25/h1-11,14,22H,12,15H2,(H,26,28)/t22-/m1/s1
InChIKeyPYRVRFISBAYFSL-JOCHJYFZSA-N
XLogP4.00
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080387
(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080791
(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080373
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080248
4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187484
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93488326
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100742894

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080367) is (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is N#CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PYRVRFISBAYFSL-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c24-17-8-11-21-20(14-17)27(32(29,30)19-4-2-1-3-5-19)15-22(31-21)23(28)26-18-9-6-16(7-10-18)12-13-25/h1-11,14,22H,12,15H2,(H,26,28)/t22-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 467.93 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).