N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide

C22H19ClFN3O4S — CID 69282347

IUPACN-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(N)c2)c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1
InChIInChI=1S/C22H19ClFN3O4S/c1-13-12-27(32(29,30)16-5-2-4-14(25)10-16)19-11-15(8-9-20(19)31-13)26-22(28)21-17(23)6-3-7-18(21)24/h2-11,13H,12,25H2,1H3,(H,26,28)/t13-/m0/s1
InChIKeyVHJSGJGSVNAYAR-ZDUSSCGKSA-N
MW475.93 g/mol
LogP4.29
Rot. Bonds4

About N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide

N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide (PubChem CID 69282347) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide
PubChem CID69282347
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC NameN-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(N)c2)c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1
InChIInChI=1S/C22H19ClFN3O4S/c1-13-12-27(32(29,30)16-5-2-4-14(25)10-16)19-11-15(8-9-20(19)31-13)26-22(28)21-17(23)6-3-7-18(21)24/h2-11,13H,12,25H2,1H3,(H,26,28)/t13-/m0/s1
InChIKeyVHJSGJGSVNAYAR-ZDUSSCGKSA-N
XLogP4.29
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118023325
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 86713536
2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 69282410
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
CID 77406841
2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 144913071
2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 69282396
2-chloro-6-fluoro-N-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide
CID 138454916
N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
CID 69282993
2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 90085874
N-[3-bromo-1-(3-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-chloro-6-fluorobenzamide
CID 90088404
2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 123609574

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide (CID 69282347) is N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide is C[C@H]1CN(S(=O)(=O)c2cccc(N)c2)c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1.
What is the InChIKey of N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide?
The InChIKey is VHJSGJGSVNAYAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c1-13-12-27(32(29,30)16-5-2-4-14(25)10-16)19-11-15(8-9-20(19)31-13)26-22(28)21-17(23)6-3-7-18(21)24/h2-11,13H,12,25H2,1H3,(H,26,28)/t13-/m0/s1.
What are the key properties of N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide?
N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide has a molecular weight of 475.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(3-aminophenyl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 69282347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).