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

C22H20FN3O6S2 — CID 92646571

IUPAC(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C22H20FN3O6S2/c1-33(28,29)26-14-21(32-20-5-3-2-4-19(20)26)22(27)24-16-10-12-18(13-11-16)34(30,31)25-17-8-6-15(23)7-9-17/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyLKWRRICIIKCFCX-NRFANRHFSA-N
MW505.55 g/mol
LogP2.79
Rot. Bonds6

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

(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92646571) has the molecular formula C22H20FN3O6S2 and a molecular weight of 505.55 g/mol. Its IUPAC name is (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92646571
Molecular FormulaC22H20FN3O6S2
Molecular Weight505.55 g/mol
Exact Mass505.08
IUPAC Name(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C22H20FN3O6S2/c1-33(28,29)26-14-21(32-20-5-3-2-4-19(20)26)22(27)24-16-10-12-18(13-11-16)34(30,31)25-17-8-6-15(23)7-9-17/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyLKWRRICIIKCFCX-NRFANRHFSA-N
XLogP2.79
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132617762
(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054390
(2R)-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94864355
(2S)-4-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681491
(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054821
(2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99941280
(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
(2R)-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683675
(2R)-N-(2,6-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94011881
(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490432

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92646571) is (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)Oc2ccccc21.
What is the InChIKey of (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LKWRRICIIKCFCX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20FN3O6S2/c1-33(28,29)26-14-21(32-20-5-3-2-4-19(20)26)22(27)24-16-10-12-18(13-11-16)34(30,31)25-17-8-6-15(23)7-9-17/h2-13,21,25H,14H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92646571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).