(2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H22ClN3O5S2 — CID 100544881

IUPAC(2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4cc(Cl)ccc4O3)ccc21
InChIInChI=1S/C25H22ClN3O5S2/c1-3-28-19-10-7-17(13-23(19)35-25(28)31)27-24(30)22-14-29(20-12-16(26)6-11-21(20)34-22)36(32,33)18-8-4-15(2)5-9-18/h4-13,22H,3,14H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyOZFKSSUPWIUJGZ-QFIPXVFZSA-N
MW544.05 g/mol
LogP4.64
Rot. Bonds5

About (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100544881) has the molecular formula C25H22ClN3O5S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100544881
Molecular FormulaC25H22ClN3O5S2
Molecular Weight544.05 g/mol
Exact Mass543.07
IUPAC Name(2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4cc(Cl)ccc4O3)ccc21
InChIInChI=1S/C25H22ClN3O5S2/c1-3-28-19-10-7-17(13-23(19)35-25(28)31)27-24(30)22-14-29(20-12-16(26)6-11-21(20)34-22)36(32,33)18-8-4-15(2)5-9-18/h4-13,22H,3,14H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyOZFKSSUPWIUJGZ-QFIPXVFZSA-N
XLogP4.64
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235060
(2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100541095
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080791
(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
4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133203681
(2R)-4-(4-chlorophenyl)sulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100555275
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
(2S)-6-methyl-N-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080412
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100544881) is (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)c4cc(Cl)ccc4O3)ccc21.
What is the InChIKey of (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OZFKSSUPWIUJGZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2/c1-3-28-19-10-7-17(13-23(19)35-25(28)31)27-24(30)22-14-29(20-12-16(26)6-11-21(20)34-22)36(32,33)18-8-4-15(2)5-9-18/h4-13,22H,3,14H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 544.05 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100544881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).