N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

C19H21NO3S2 — CID 9042585

IUPACN-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESCc1ccc(C)c(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H21NO3S2/c1-13-7-8-14(2)17(11-13)20-19(21)16-5-3-4-6-18(16)24-15-9-10-25(22,23)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyALBIVDFOKMYJGM-OAHLLOKOSA-N
MW375.52 g/mol
LogP3.83
Rot. Bonds4

About N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (PubChem CID 9042585) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
PubChem CID9042585
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC NameN-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESCc1ccc(C)c(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H21NO3S2/c1-13-7-8-14(2)17(11-13)20-19(21)16-5-3-4-6-18(16)24-15-9-10-25(22,23)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyALBIVDFOKMYJGM-OAHLLOKOSA-N
XLogP3.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044469
N-(5-acetamido-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylbenzamide
CID 24673847
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 41142434
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 9043751
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(3-phenoxyphenyl)benzamide
CID 25481443
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 17466541
ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 34052791
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665399

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (CID 9042585) is N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is Cc1ccc(C)c(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The InChIKey is ALBIVDFOKMYJGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-13-7-8-14(2)17(11-13)20-19(21)16-5-3-4-6-18(16)24-15-9-10-25(22,23)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide has a molecular weight of 375.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is sourced from PubChem (CID 9042585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).