(3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one

C25H26N2O4S — CID 147288456

IUPAC(3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one
SMILESCc1cccc(S(=O)(=O)N2C[C@H](C)Oc3ncc(CC(=O)[C@@H](C)c4ccccc4)cc32)c1
InChIInChI=1S/C25H26N2O4S/c1-17-8-7-11-22(12-17)32(29,30)27-16-18(2)31-25-23(27)13-20(15-26-25)14-24(28)19(3)21-9-5-4-6-10-21/h4-13,15,18-19H,14,16H2,1-3H3/t18-,19-/m0/s1
InChIKeyCTRZESQLRQGUKR-OALUTQOASA-N
MW450.56 g/mol
LogP4.28
Rot. Bonds6

About (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one

(3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one (PubChem CID 147288456) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one
PubChem CID147288456
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one
SMILESCc1cccc(S(=O)(=O)N2C[C@H](C)Oc3ncc(CC(=O)[C@@H](C)c4ccccc4)cc32)c1
InChIInChI=1S/C25H26N2O4S/c1-17-8-7-11-22(12-17)32(29,30)27-16-18(2)31-25-23(27)13-20(15-26-25)14-24(28)19(3)21-9-5-4-6-10-21/h4-13,15,18-19H,14,16H2,1-3H3/t18-,19-/m0/s1
InChIKeyCTRZESQLRQGUKR-OALUTQOASA-N
XLogP4.28
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118023325
(3S)-3-(aminomethyl)-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine
CID 118022270
(2S)-2-amino-N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanamide
CID 147703963
tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate
CID 118033514
(3S)-1-[1-(3-chlorophenyl)sulfonyl-2,3,4,5-tetrahydropyrido[4,3-b]azepin-8-yl]-3-phenylbutan-2-one
CID 149198857
N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide
CID 90011413
propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
CID 157114008
(3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
CID 146689653
[(2R)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 129305227
1-(2-fluoro-4-methylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
CID 71911176
1-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
CID 71844771
1-(2,6-dichlorophenyl)-2-[(3R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(hydroxymethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]ethanone
CID 157266037

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one?
The IUPAC name of (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one (CID 147288456) is (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one.
What is the SMILES notation for (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one?
The canonical SMILES for (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one is Cc1cccc(S(=O)(=O)N2C[C@H](C)Oc3ncc(CC(=O)[C@@H](C)c4ccccc4)cc32)c1.
What is the InChIKey of (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one?
The InChIKey is CTRZESQLRQGUKR-OALUTQOASA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-17-8-7-11-22(12-17)32(29,30)27-16-18(2)31-25-23(27)13-20(15-26-25)14-24(28)19(3)21-9-5-4-6-10-21/h4-13,15,18-19H,14,16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one?
(3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one has a molecular weight of 450.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one is sourced from PubChem (CID 147288456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).