(3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one

C18H19NO4S — CID 132577983

IUPAC(3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCOC(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c1-14-7-9-16(10-8-14)24(21,22)19-11-12-23-18(20)17(19)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyHQWJBKNDHXKADP-KRWDZBQOSA-N
MW345.42 g/mol
LogP2.15
Rot. Bonds4

About (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one

(3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one (PubChem CID 132577983) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one
PubChem CID132577983
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCOC(=O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c1-14-7-9-16(10-8-14)24(21,22)19-11-12-23-18(20)17(19)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyHQWJBKNDHXKADP-KRWDZBQOSA-N
XLogP2.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9866557
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9936936
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Isoquinoline-3-carboxylic acid, 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydro-, methyl ester
CID 3154198
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
(3R)-4-(p-toluenesulfonyl)-1,4-thiazane-3-carboxylicacid-L-phenylalanine ethyl ester
CID 46936196
Methyl 2-(7-fluoro-5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanoate
CID 16746543
1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280766
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
3-phenylpropyl (3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350469

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one?
The IUPAC name of (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one (CID 132577983) is (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one.
What is the SMILES notation for (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one?
The canonical SMILES for (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one is Cc1ccc(S(=O)(=O)N2CCOC(=O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one?
The InChIKey is HQWJBKNDHXKADP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-14-7-9-16(10-8-14)24(21,22)19-11-12-23-18(20)17(19)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one?
(3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one has a molecular weight of 345.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(4-methylphenyl)sulfonylmorpholin-2-one is sourced from PubChem (CID 132577983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).