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

C24H24N2O5S — CID 94027974

IUPAC(2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C24H24N2O5S/c1-25(16-18-10-6-8-14-21(18)30-2)24(27)23-17-26(20-13-7-9-15-22(20)31-23)32(28,29)19-11-4-3-5-12-19/h3-15,23H,16-17H2,1-2H3/t23-/m0/s1
InChIKeyGDPBOAJSTSWQIC-QHCPKHFHSA-N
MW452.53 g/mol
LogP3.31
Rot. Bonds6

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

(2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94027974) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94027974
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C24H24N2O5S/c1-25(16-18-10-6-8-14-21(18)30-2)24(27)23-17-26(20-13-7-9-15-22(20)31-23)32(28,29)19-11-4-3-5-12-19/h3-15,23H,16-17H2,1-2H3/t23-/m0/s1
InChIKeyGDPBOAJSTSWQIC-QHCPKHFHSA-N
XLogP3.31
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018437
4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875611
(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
(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-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072
(2R,5S)-5-[(2-methoxyphenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102944496
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
(2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9205945
methyl 4-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 78686841
4-(benzenesulfonyl)-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229172

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94027974) is (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccccc1CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GDPBOAJSTSWQIC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-25(16-18-10-6-8-14-21(18)30-2)24(27)23-17-26(20-13-7-9-15-22(20)31-23)32(28,29)19-11-4-3-5-12-19/h3-15,23H,16-17H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94027974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).