4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C16H16ClN3O4S — CID 20902819

IUPAC4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc21
InChIInChI=1S/C16H16ClN3O4S/c1-10-9-20(11(2)21)14-7-13(4-5-15(14)24-10)25(22,23)19-16-6-3-12(17)8-18-16/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyNNHXWJPKSILYJL-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.67
Rot. Bonds3

About 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 20902819) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID20902819
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Name4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc21
InChIInChI=1S/C16H16ClN3O4S/c1-10-9-20(11(2)21)14-7-13(4-5-15(14)24-10)25(22,23)19-16-6-3-12(17)8-18-16/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyNNHXWJPKSILYJL-UHFFFAOYSA-N
XLogP2.67
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 20902839
4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126459642
4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126459589
4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 46375037
3,4-dichloro-N-(5-chloro-2-pyridinyl)benzenesulfonamide
CID 74229116
3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid
CID 24794000
N-(5-chloro-2-pyridinyl)-3,4-difluorobenzenesulfonamide
CID 19683191
4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919996
4-[(5-chloro-2-pyridinyl)sulfamoyl]benzoic acid
CID 6463370
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
5-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methoxy-N-methylbenzamide
CID 6471703
3-chloro-N-(5-chloro-2-pyridinyl)-4-cyanobenzenesulfonamide
CID 115619551

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 20902819) is 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc21.
What is the InChIKey of 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is NNHXWJPKSILYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-10-9-20(11(2)21)14-7-13(4-5-15(14)24-10)25(22,23)19-16-6-3-12(17)8-18-16/h3-8,10H,9H2,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 381.84 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 20902819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).