4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H23ClN2O5S — CID 43875611

IUPAC4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C24H23ClN2O5S/c1-26(15-17-7-3-5-9-21(17)31-2)24(28)23-16-27(20-8-4-6-10-22(20)32-23)33(29,30)19-13-11-18(25)12-14-19/h3-14,23H,15-16H2,1-2H3
InChIKeyICMWQSZOAWQNIA-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.96
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43875611) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43875611
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C24H23ClN2O5S/c1-26(15-17-7-3-5-9-21(17)31-2)24(28)23-16-27(20-8-4-6-10-22(20)32-23)33(29,30)19-13-11-18(25)12-14-19/h3-14,23H,15-16H2,1-2H3
InChIKeyICMWQSZOAWQNIA-UHFFFAOYSA-N
XLogP3.96
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94027974
(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018437
4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43910446
(2R)-N-[(4-chlorophenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94019000
(2R)-4-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678426
(2S)-4-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678425
1-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 27824459
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133160910
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131084
methyl 4-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 78686841
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43875611) is 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccccc1CN(C)C(=O)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ICMWQSZOAWQNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-26(15-17-7-3-5-9-21(17)31-2)24(28)23-16-27(20-8-4-6-10-22(20)32-23)33(29,30)19-13-11-18(25)12-14-19/h3-14,23H,15-16H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43875611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).