(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H32N2O4S — CID 125064257

IUPAC(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCC[C@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1
InChIInChI=1S/C24H32N2O4S/c1-4-6-10-19(5-2)16-25-24(27)23-17-26(21-14-13-18(3)15-22(21)30-23)31(28,29)20-11-8-7-9-12-20/h7-9,11-15,19,23H,4-6,10,16-17H2,1-3H3,(H,25,27)/t19-,23+/m0/s1
InChIKeyBDYNIJPTGRTISM-WMZHIEFXSA-N
MW444.60 g/mol
LogP4.28
Rot. Bonds9

About (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125064257) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125064257
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCC[C@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1
InChIInChI=1S/C24H32N2O4S/c1-4-6-10-19(5-2)16-25-24(27)23-17-26(21-14-13-18(3)15-22(21)30-23)31(28,29)20-11-8-7-9-12-20/h7-9,11-15,19,23H,4-6,10,16-17H2,1-3H3,(H,25,27)/t19-,23+/m0/s1
InChIKeyBDYNIJPTGRTISM-WMZHIEFXSA-N
XLogP4.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065287
(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
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
(2R)-4-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076254
4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250686
4-(benzenesulfonyl)-7-methyl-N-(2-phenylmethoxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235946
4-(benzenesulfonyl)-N-(2-cyclopentylsulfanylethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199792
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080537
4-(benzenesulfonyl)-N-(2-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229166
4-(benzenesulfonyl)-N-butyl-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096568

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125064257) is (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCC[C@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccc(C)cc2O1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BDYNIJPTGRTISM-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-4-6-10-19(5-2)16-25-24(27)23-17-26(21-14-13-18(3)15-22(21)30-23)31(28,29)20-11-8-7-9-12-20/h7-9,11-15,19,23H,4-6,10,16-17H2,1-3H3,(H,25,27)/t19-,23+/m0/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-N-[(2S)-2-ethylhexyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125064257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).