(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H15ClF2N2O4S — CID 95080387

IUPAC(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H15ClF2N2O4S/c22-13-6-9-19-18(10-13)26(31(28,29)15-4-2-1-3-5-15)12-20(30-19)21(27)25-14-7-8-16(23)17(24)11-14/h1-11,20H,12H2,(H,25,27)/t20-/m1/s1
InChIKeyCJMIQTTZVZBCQD-HXUWFJFHSA-N
MW464.88 g/mol
LogP4.21
Rot. Bonds4

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

(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080387) has the molecular formula C21H15ClF2N2O4S and a molecular weight of 464.88 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080387
Molecular FormulaC21H15ClF2N2O4S
Molecular Weight464.88 g/mol
Exact Mass464.04
IUPAC Name(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H15ClF2N2O4S/c22-13-6-9-19-18(10-13)26(31(28,29)15-4-2-1-3-5-15)12-20(30-19)21(27)25-14-7-8-16(23)17(24)11-14/h1-11,20H,12H2,(H,25,27)/t20-/m1/s1
InChIKeyCJMIQTTZVZBCQD-HXUWFJFHSA-N
XLogP4.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(3,4-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925030
(2S)-4-(benzenesulfonyl)-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080373
(2R)-4-(benzenesulfonyl)-6-chloro-N-[4-(cyanomethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080367
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
(2S)-6-chloro-N-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080758
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187484
(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401
(2S)-N-(3-acetylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080780
(2S)-N-(3,4-difluorophenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38095708

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080387) is (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccc(F)c(F)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CJMIQTTZVZBCQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H15ClF2N2O4S/c22-13-6-9-19-18(10-13)26(31(28,29)15-4-2-1-3-5-15)12-20(30-19)21(27)25-14-7-8-16(23)17(24)11-14/h1-11,20H,12H2,(H,25,27)/t20-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-6-chloro-N-(3,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).