2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide

C24H23NO4S2 — CID 41142434

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
SMILESCc1cccc(Oc2ccc(NC(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C24H23NO4S2/c1-17-5-4-6-20(15-17)29-19-11-9-18(10-12-19)25-24(26)22-7-2-3-8-23(22)30-21-13-14-31(27,28)16-21/h2-12,15,21H,13-14,16H2,1H3,(H,25,26)/t21-/m1/s1
InChIKeyFEPCIKACTZCYPF-OAQYLSRUSA-N
MW453.59 g/mol
LogP5.32
Rot. Bonds6

About 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide (PubChem CID 41142434) has the molecular formula C24H23NO4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
PubChem CID41142434
Molecular FormulaC24H23NO4S2
Molecular Weight453.59 g/mol
Exact Mass453.11
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
SMILESCc1cccc(Oc2ccc(NC(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)cc2)c1
InChIInChI=1S/C24H23NO4S2/c1-17-5-4-6-20(15-17)29-19-11-9-18(10-12-19)25-24(26)22-7-2-3-8-23(22)30-21-13-14-31(27,28)16-21/h2-12,15,21H,13-14,16H2,1H3,(H,25,26)/t21-/m1/s1
InChIKeyFEPCIKACTZCYPF-OAQYLSRUSA-N
XLogP5.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide
CID 25481443
N-[4-(difluoromethoxy)phenyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9046567
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9042585
N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044469
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665399
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 17466541
N-(5-acetamido-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylbenzamide
CID 24673847
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41103040
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 40847013
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 41188393

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide (CID 41142434) is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide is Cc1cccc(Oc2ccc(NC(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)cc2)c1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide?
The InChIKey is FEPCIKACTZCYPF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23NO4S2/c1-17-5-4-6-20(15-17)29-19-11-9-18(10-12-19)25-24(26)22-7-2-3-8-23(22)30-21-13-14-31(27,28)16-21/h2-12,15,21H,13-14,16H2,1H3,(H,25,26)/t21-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide?
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide has a molecular weight of 453.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide is sourced from PubChem (CID 41142434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).