(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H22N2O4S — CID 95080090

IUPAC(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C23H22N2O4S/c1-2-17-12-14-18(15-13-17)24-23(26)22-16-25(20-10-6-7-11-21(20)29-22)30(27,28)19-8-4-3-5-9-19/h3-15,22H,2,16H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyXYXNHCMHKCMOSV-JOCHJYFZSA-N
MW422.51 g/mol
LogP3.84
Rot. Bonds5

About (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080090) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080090
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C23H22N2O4S/c1-2-17-12-14-18(15-13-17)24-23(26)22-16-25(20-10-6-7-11-21(20)29-22)30(27,28)19-8-4-3-5-9-19/h3-15,22H,2,16H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyXYXNHCMHKCMOSV-JOCHJYFZSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080248
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162437
4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096508
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
4-(benzenesulfonyl)-7-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235953
ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080847
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080090) is (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XYXNHCMHKCMOSV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-2-17-12-14-18(15-13-17)24-23(26)22-16-25(20-10-6-7-11-21(20)29-22)30(27,28)19-8-4-3-5-9-19/h3-15,22H,2,16H2,1H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).