(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26N2O4S — CID 99130748

IUPAC(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-3-21(19-9-5-4-6-10-19)26-25(28)24-17-27(22-11-7-8-12-23(22)31-24)32(29,30)20-15-13-18(2)14-16-20/h4-16,21,24H,3,17H2,1-2H3,(H,26,28)/t21-,24+/m1/s1
InChIKeyACNKOWIDSZNUQK-QPPBQGQZSA-N
MW450.56 g/mol
LogP4.22
Rot. Bonds6

About (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 99130748) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID99130748
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-3-21(19-9-5-4-6-10-19)26-25(28)24-17-27(22-11-7-8-12-23(22)31-24)32(29,30)20-15-13-18(2)14-16-20/h4-16,21,24H,3,17H2,1-2H3,(H,26,28)/t21-,24+/m1/s1
InChIKeyACNKOWIDSZNUQK-QPPBQGQZSA-N
XLogP4.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081973
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199971
(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672024
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131084
(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38010997
(2R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38011003
(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125058376
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133186863
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081438

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 99130748) is (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccccc1.
What is the InChIKey of (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ACNKOWIDSZNUQK-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-3-21(19-9-5-4-6-10-19)26-25(28)24-17-27(22-11-7-8-12-23(22)31-24)32(29,30)20-15-13-18(2)14-16-20/h4-16,21,24H,3,17H2,1-2H3,(H,26,28)/t21-,24+/m1/s1.
What are the key properties of (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 99130748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).