(2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H32N2O4S — CID 100747538

IUPAC(2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1
InChIInChI=1S/C24H32N2O4S/c1-7-17-8-10-18(11-9-17)16(2)25-23(27)22-15-26(31(6,28)29)20-14-19(24(3,4)5)12-13-21(20)30-22/h8-14,16,22H,7,15H2,1-6H3,(H,25,27)/t16-,22-/m0/s1
InChIKeyWCUXAFWVIBFSJC-AOMKIAJQSA-N
MW444.60 g/mol
LogP3.95
Rot. Bonds5

About (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100747538) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100747538
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name(2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1
InChIInChI=1S/C24H32N2O4S/c1-7-17-8-10-18(11-9-17)16(2)25-23(27)22-15-26(31(6,28)29)20-14-19(24(3,4)5)12-13-21(20)30-22/h8-14,16,22H,7,15H2,1-6H3,(H,25,27)/t16-,22-/m0/s1
InChIKeyWCUXAFWVIBFSJC-AOMKIAJQSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100742894
6-chloro-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132763368
(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100740805
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162437
(2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080799
6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133217319
(2S)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014006

Frequently Asked Questions

What is the IUPAC name of (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100747538) is (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1.
What is the InChIKey of (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WCUXAFWVIBFSJC-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-7-17-8-10-18(11-9-17)16(2)25-23(27)22-15-26(31(6,28)29)20-14-19(24(3,4)5)12-13-21(20)30-22/h8-14,16,22H,7,15H2,1-6H3,(H,25,27)/t16-,22-/m0/s1.
What are the key properties of (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-tert-butyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100747538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).