(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H26N2O4S — CID 94024595

IUPAC(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-13-6-8-17(15(3)10-13)16(4)22-21(24)20-12-23(28(5,25)26)18-11-14(2)7-9-19(18)27-20/h6-11,16,20H,12H2,1-5H3,(H,22,24)/t16-,20+/m1/s1
InChIKeyJRCVXYOWOQXHPI-UZLBHIALSA-N
MW402.52 g/mol
LogP3.02
Rot. Bonds4

About (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94024595) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94024595
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-13-6-8-17(15(3)10-13)16(4)22-21(24)20-12-23(28(5,25)26)18-11-14(2)7-9-19(18)27-20/h6-11,16,20H,12H2,1-5H3,(H,22,24)/t16-,20+/m1/s1
InChIKeyJRCVXYOWOQXHPI-UZLBHIALSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014006
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574380
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574384
6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924699
(2R)-6-chloro-4-methylsulfonyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081339
(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079411
4-(benzenesulfonyl)-6-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220182
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
N-tert-butyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918481
(2S)-6-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013599
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
(2R)-6-chloro-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125086773

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94024595) is (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(C)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JRCVXYOWOQXHPI-UZLBHIALSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-13-6-8-17(15(3)10-13)16(4)22-21(24)20-12-23(28(5,25)26)18-11-14(2)7-9-19(18)27-20/h6-11,16,20H,12H2,1-5H3,(H,22,24)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94024595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).