(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H31ClN2O4S — CID 125065287

IUPAC(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCC[C@@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H31ClN2O4S/c1-4-6-7-18(5-2)15-26-24(28)23-16-27(21-14-19(25)10-13-22(21)31-23)32(29,30)20-11-8-17(3)9-12-20/h8-14,18,23H,4-7,15-16H2,1-3H3,(H,26,28)/t18-,23-/m1/s1
InChIKeyNDJUWUWNGMAOPJ-WZONZLPQSA-N
MW479.04 g/mol
LogP4.94
Rot. Bonds9

About (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125065287) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125065287
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Name(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCC[C@@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H31ClN2O4S/c1-4-6-7-18(5-2)15-26-24(28)23-16-27(21-14-19(25)10-13-22(21)31-23)32(29,30)20-11-8-17(3)9-12-20/h8-14,18,23H,4-7,15-16H2,1-3H3,(H,26,28)/t18-,23-/m1/s1
InChIKeyNDJUWUWNGMAOPJ-WZONZLPQSA-N
XLogP4.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-chloro-N-[(2S)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064294
(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064295
(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064257
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080791
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
(2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080762
6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133210569
4-(benzenesulfonyl)-6-chloro-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096598
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064737

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125065287) is (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCC[C@@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NDJUWUWNGMAOPJ-WZONZLPQSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-4-6-7-18(5-2)15-26-24(28)23-16-27(21-14-19(25)10-13-22(21)31-23)32(29,30)20-11-8-17(3)9-12-20/h8-14,18,23H,4-7,15-16H2,1-3H3,(H,26,28)/t18-,23-/m1/s1.
What are the key properties of (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 479.04 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125065287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).