(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H24N2O5S — CID 95080927

IUPAC(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C24H24N2O5S/c1-17-8-13-21-22(14-17)31-23(24(27)25-15-18-6-4-3-5-7-18)16-26(21)32(28,29)20-11-9-19(30-2)10-12-20/h3-14,23H,15-16H2,1-2H3,(H,25,27)/t23-/m0/s1
InChIKeyLLWLKPZSJMOSMK-QHCPKHFHSA-N
MW452.53 g/mol
LogP3.28
Rot. Bonds6

About (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080927) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080927
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C24H24N2O5S/c1-17-8-13-21-22(14-17)31-23(24(27)25-15-18-6-4-3-5-7-18)16-26(21)32(28,29)20-11-9-19(30-2)10-12-20/h3-14,23H,15-16H2,1-2H3,(H,25,27)/t23-/m0/s1
InChIKeyLLWLKPZSJMOSMK-QHCPKHFHSA-N
XLogP3.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
(2S)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080985
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133262273
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133189243
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072952
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161491
(2R)-N-(cyclohexylmethyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064767
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231280
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080930
4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199690

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080927) is (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3cc(C)ccc32)cc1.
What is the InChIKey of (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LLWLKPZSJMOSMK-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-17-8-13-21-22(14-17)31-23(24(27)25-15-18-6-4-3-5-7-18)16-26(21)32(28,29)20-11-9-19(30-2)10-12-20/h3-14,23H,15-16H2,1-2H3,(H,25,27)/t23-/m0/s1.
What are the key properties of (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).