2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide

C16H13N3O4S — CID 110738480

IUPAC2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H13N3O4S/c17-8-12-3-1-2-4-15(12)24(21,22)18-9-11-5-6-14-13(7-11)19-16(20)10-23-14/h1-7,18H,9-10H2,(H,19,20)
InChIKeyZUTXNEKJHXXXKR-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.37
Rot. Bonds4

About 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide

2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide (PubChem CID 110738480) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
PubChem CID110738480
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H13N3O4S/c17-8-12-3-1-2-4-15(12)24(21,22)18-9-11-5-6-14-13(7-11)19-16(20)10-23-14/h1-7,18H,9-10H2,(H,19,20)
InChIKeyZUTXNEKJHXXXKR-UHFFFAOYSA-N
XLogP1.37
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300
6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 115124473
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
2-cyano-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572565
2-cyano-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 60729128
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 34030014

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide (CID 110738480) is 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide?
The InChIKey is ZUTXNEKJHXXXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c17-8-12-3-1-2-4-15(12)24(21,22)18-9-11-5-6-14-13(7-11)19-16(20)10-23-14/h1-7,18H,9-10H2,(H,19,20).
What are the key properties of 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide?
2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide has a molecular weight of 343.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 110738480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).