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

C25H26N2O5S — CID 94018437

IUPAC(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C25H26N2O5S/c1-18-12-14-20(15-13-18)33(29,30)27-17-24(32-23-11-7-5-9-21(23)27)25(28)26(2)16-19-8-4-6-10-22(19)31-3/h4-15,24H,16-17H2,1-3H3/t24-/m0/s1
InChIKeyUNXUZVGVEVOLQR-DEOSSOPVSA-N
MW466.56 g/mol
LogP3.62
Rot. Bonds6

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

(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94018437) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94018437
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C25H26N2O5S/c1-18-12-14-20(15-13-18)33(29,30)27-17-24(32-23-11-7-5-9-21(23)27)25(28)26(2)16-19-8-4-6-10-22(19)31-3/h4-15,24H,16-17H2,1-3H3/t24-/m0/s1
InChIKeyUNXUZVGVEVOLQR-DEOSSOPVSA-N
XLogP3.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.62
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
4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875611
(2R)-N-[(4-chlorophenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94019000
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
(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
4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43910446
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
(2R)-N-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178486
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199971
N-(cyclohexylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229208
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94018437) is (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UNXUZVGVEVOLQR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-18-12-14-20(15-13-18)33(29,30)27-17-24(32-23-11-7-5-9-21(23)27)25(28)26(2)16-19-8-4-6-10-22(19)31-3/h4-15,24H,16-17H2,1-3H3/t24-/m0/s1.
What are the key properties of (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94018437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).