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

C19H19ClN2O5S — CID 126459650

IUPACN-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1Cl
InChIInChI=1S/C19H19ClN2O5S/c1-11-3-4-13(8-15(11)20)21-18(23)7-12(2)28(25,26)14-5-6-16-17(9-14)27-10-19(24)22-16/h3-6,8-9,12H,7,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyRXQAFTASRCOFPD-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.17
Rot. Bonds5

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

N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (PubChem CID 126459650) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
PubChem CID126459650
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
SMILESCc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1Cl
InChIInChI=1S/C19H19ClN2O5S/c1-11-3-4-13(8-15(11)20)21-18(23)7-12(2)28(25,26)14-5-6-16-17(9-14)27-10-19(24)22-16/h3-6,8-9,12H,7,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyRXQAFTASRCOFPD-UHFFFAOYSA-N
XLogP3.17
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3-chloro-4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089995
N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459300
N-cyclopentyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459449
N-(4-ethylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909911
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 20909941
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
CID 20909855
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
4-amino-3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 81087224

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide (CID 126459650) is N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is Cc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
The InChIKey is RXQAFTASRCOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-11-3-4-13(8-15(11)20)21-18(23)7-12(2)28(25,26)14-5-6-16-17(9-14)27-10-19(24)22-16/h3-6,8-9,12H,7,10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide?
N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide has a molecular weight of 422.89 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 126459650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).