6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H31ClN2O5S — CID 133234527

IUPAC6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)(C)CC(C)(C)C)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H31ClN2O5S/c1-23(2,3)15-24(4,5)26-22(28)21-14-27(19-13-16(25)7-12-20(19)32-21)33(29,30)18-10-8-17(31-6)9-11-18/h7-13,21H,14-15H2,1-6H3,(H,26,28)
InChIKeyBUWJHRGIIWSWJG-UHFFFAOYSA-N
MW495.04 g/mol
LogP4.64
Rot. Bonds6

About 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133234527) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133234527
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Name6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)(C)CC(C)(C)C)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H31ClN2O5S/c1-23(2,3)15-24(4,5)26-22(28)21-14-27(19-13-16(25)7-12-20(19)32-21)33(29,30)18-10-8-17(31-6)9-11-18/h7-13,21H,14-15H2,1-6H3,(H,26,28)
InChIKeyBUWJHRGIIWSWJG-UHFFFAOYSA-N
XLogP4.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100646370
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250051
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237
4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096595
6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133210569
(2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125053706
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064737
6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133184700
4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162938
(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064740
(2R)-6-chloro-N-[(2S)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064294
(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064295

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133234527) is 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)(C)CC(C)(C)C)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BUWJHRGIIWSWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-23(2,3)15-24(4,5)26-22(28)21-14-27(19-13-16(25)7-12-20(19)32-21)33(29,30)18-10-8-17(31-6)9-11-18/h7-13,21H,14-15H2,1-6H3,(H,26,28).
What are the key properties of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 495.04 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133234527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).