N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide

C19H19ClN2O6S — CID 126459300

IUPACN-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C19H19ClN2O6S/c1-11(7-18(23)22-15-8-12(20)3-6-16(15)27-2)29(25,26)13-4-5-14-17(9-13)28-10-19(24)21-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyKKDHCZAFNHSPHJ-UHFFFAOYSA-N
MW438.89 g/mol
LogP2.87
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide

N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (PubChem CID 126459300) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
PubChem CID126459300
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C19H19ClN2O6S/c1-11(7-18(23)22-15-8-12(20)3-6-16(15)27-2)29(25,26)13-4-5-14-17(9-13)28-10-19(24)21-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyKKDHCZAFNHSPHJ-UHFFFAOYSA-N
XLogP2.87
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
CID 20909855
N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459650
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089942
N-(5-chloro-2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699743
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-N-methylpropanamide
CID 55996549
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 27449091
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
N-(2-methoxyphenyl)-2-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetamide
CID 22582533
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113158224
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (CID 126459300) is N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is COc1ccc(Cl)cc1NC(=O)CC(C)S(=O)(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The InChIKey is KKDHCZAFNHSPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-11(7-18(23)22-15-8-12(20)3-6-16(15)27-2)29(25,26)13-4-5-14-17(9-13)28-10-19(24)21-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide has a molecular weight of 438.89 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 126459300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).