(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H30N2O4S — CID 95080252

IUPAC(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C27H30N2O4S/c1-19-10-8-9-11-20(19)17-28-26(30)25-18-29(34(31,32)22-12-6-5-7-13-22)23-16-21(27(2,3)4)14-15-24(23)33-25/h5-16,25H,17-18H2,1-4H3,(H,28,30)/t25-/m1/s1
InChIKeySNVGPESFQPRSNV-RUZDIDTESA-N
MW478.61 g/mol
LogP4.57
Rot. Bonds5

About (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080252) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080252
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C27H30N2O4S/c1-19-10-8-9-11-20(19)17-28-26(30)25-18-29(34(31,32)22-12-6-5-7-13-22)23-16-21(27(2,3)4)14-15-24(23)33-25/h5-16,25H,17-18H2,1-4H3,(H,28,30)/t25-/m1/s1
InChIKeySNVGPESFQPRSNV-RUZDIDTESA-N
XLogP4.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-6-chloro-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096598
(2R)-6-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080461
4-(benzenesulfonyl)-N-butyl-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096568
4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096571
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080197
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080225
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080226
(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492115
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080219
(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125073111
6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166260

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080252) is (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SNVGPESFQPRSNV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-19-10-8-9-11-20(19)17-28-26(30)25-18-29(34(31,32)22-12-6-5-7-13-22)23-16-21(27(2,3)4)14-15-24(23)33-25/h5-16,25H,17-18H2,1-4H3,(H,28,30)/t25-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).