(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H24FN3O6S2 — CID 98054390

IUPAC(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C28H24FN3O6S2/c29-21-10-12-23(13-11-21)31-40(36,37)24-16-14-22(15-17-24)30-28(33)27-18-32(25-8-4-5-9-26(25)38-27)39(34,35)19-20-6-2-1-3-7-20/h1-17,27,31H,18-19H2,(H,30,33)/t27-/m0/s1
InChIKeyZIHIUUIWLJYWRL-MHZLTWQESA-N
MW581.65 g/mol
LogP4.36
Rot. Bonds8

About (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 98054390) has the molecular formula C28H24FN3O6S2 and a molecular weight of 581.65 g/mol. Its IUPAC name is (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID98054390
Molecular FormulaC28H24FN3O6S2
Molecular Weight581.65 g/mol
Exact Mass581.11
IUPAC Name(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C28H24FN3O6S2/c29-21-10-12-23(13-11-21)31-40(36,37)24-16-14-22(15-17-24)30-28(33)27-18-32(25-8-4-5-9-26(25)38-27)39(34,35)19-20-6-2-1-3-7-20/h1-17,27,31H,18-19H2,(H,30,33)/t27-/m0/s1
InChIKeyZIHIUUIWLJYWRL-MHZLTWQESA-N
XLogP4.36
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054821
(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92646571
4-methylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132617762
(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054298
(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
N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159942
(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054194
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate
CID 43908170
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99939901

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 98054390) is (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZIHIUUIWLJYWRL-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24FN3O6S2/c29-21-10-12-23(13-11-21)31-40(36,37)24-16-14-22(15-17-24)30-28(33)27-18-32(25-8-4-5-9-26(25)38-27)39(34,35)19-20-6-2-1-3-7-20/h1-17,27,31H,18-19H2,(H,30,33)/t27-/m0/s1.
What are the key properties of (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 98054390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).