N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C21H17ClN2O4S — CID 52579392

IUPACN-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)c(Cl)cc2N1
InChIInChI=1S/C21H17ClN2O4S/c22-16-11-17-18(28-13-20(25)23-17)12-19(16)29(26,27)24-21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,21,24H,13H2,(H,23,25)
InChIKeyGMXDJHJJNVPZHJ-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.74
Rot. Bonds5

About N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 52579392) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID52579392
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC NameN-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)c(Cl)cc2N1
InChIInChI=1S/C21H17ClN2O4S/c22-16-11-17-18(28-13-20(25)23-17)12-19(16)29(26,27)24-21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,21,24H,13H2,(H,23,25)
InChIKeyGMXDJHJJNVPZHJ-UHFFFAOYSA-N
XLogP3.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681546
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
6-chloro-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzoxazine-7-sulfonamide
CID 22582458
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068413
6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one
CID 55682183
6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 95163322
6-chloro-7-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158364271
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 52579392) is N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is O=C1COc2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)c(Cl)cc2N1.
What is the InChIKey of N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is GMXDJHJJNVPZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c22-16-11-17-18(28-13-20(25)23-17)12-19(16)29(26,27)24-21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,21,24H,13H2,(H,23,25).
What are the key properties of N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 428.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 52579392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).