(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H19ClN2O4S2 — CID 95080373

IUPAC(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C22H19ClN2O4S2/c1-30-17-7-5-6-16(13-17)24-22(26)21-14-25(19-12-15(23)10-11-20(19)29-21)31(27,28)18-8-3-2-4-9-18/h2-13,21H,14H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyWOXBOAGCYTUPGC-NRFANRHFSA-N
MW474.99 g/mol
LogP4.66
Rot. Bonds5

About (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080373) has the molecular formula C22H19ClN2O4S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080373
Molecular FormulaC22H19ClN2O4S2
Molecular Weight474.99 g/mol
Exact Mass474.05
IUPAC Name(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C22H19ClN2O4S2/c1-30-17-7-5-6-16(13-17)24-22(26)21-14-25(19-12-15(23)10-11-20(19)29-21)31(27,28)18-8-3-2-4-9-18/h2-13,21H,14H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyWOXBOAGCYTUPGC-NRFANRHFSA-N
XLogP4.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907847
(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080387
(2S)-6-chloro-N-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080758
(2S)-N-(3-acetylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080780
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080367
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533657
(2S)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533647

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080373) is (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CSc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WOXBOAGCYTUPGC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClN2O4S2/c1-30-17-7-5-6-16(13-17)24-22(26)21-14-25(19-12-15(23)10-11-20(19)29-21)31(27,28)18-8-3-2-4-9-18/h2-13,21H,14H2,1H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 474.99 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).