(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H27N5O6S2 — CID 99939901

IUPAC(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)Oc3ccccc32)cc1
InChIInChI=1S/C28H27N5O6S2/c1-18-8-12-23(13-9-18)41(37,38)33-17-26(39-25-7-5-4-6-24(25)33)27(34)31-21-10-14-22(15-11-21)40(35,36)32-28-29-19(2)16-20(3)30-28/h4-16,26H,17H2,1-3H3,(H,31,34)(H,29,30,32)/t26-/m0/s1
InChIKeyJHPMHRSNXOODTF-SANMLTNESA-N
MW593.69 g/mol
LogP3.80
Rot. Bonds7

About (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 99939901) has the molecular formula C28H27N5O6S2 and a molecular weight of 593.69 g/mol. Its IUPAC name is (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID99939901
Molecular FormulaC28H27N5O6S2
Molecular Weight593.69 g/mol
Exact Mass593.14
IUPAC Name(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)Oc3ccccc32)cc1
InChIInChI=1S/C28H27N5O6S2/c1-18-8-12-23(13-9-18)41(37,38)33-17-26(39-25-7-5-4-6-24(25)33)27(34)31-21-10-14-22(15-11-21)40(35,36)32-28-29-19(2)16-20(3)30-28/h4-16,26H,17H2,1-3H3,(H,31,34)(H,29,30,32)/t26-/m0/s1
InChIKeyJHPMHRSNXOODTF-SANMLTNESA-N
XLogP3.80
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
(2S)-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98055062
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476
(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-N-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178486
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
4-methylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132617762
(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28570518

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 99939901) is (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)Oc3ccccc32)cc1.
What is the InChIKey of (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JHPMHRSNXOODTF-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N5O6S2/c1-18-8-12-23(13-9-18)41(37,38)33-17-26(39-25-7-5-4-6-24(25)33)27(34)31-21-10-14-22(15-11-21)40(35,36)32-28-29-19(2)16-20(3)30-28/h4-16,26H,17H2,1-3H3,(H,31,34)(H,29,30,32)/t26-/m0/s1.
What are the key properties of (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 593.69 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 99939901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).