N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

C18H18ClNO3S2 — CID 9044469

IUPACN-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C18H18ClNO3S2/c1-12-6-7-16(15(19)10-12)20-18(21)14-4-2-3-5-17(14)24-13-8-9-25(22,23)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyAWGFJVJADVANRD-CYBMUJFWSA-N
MW395.93 g/mol
LogP4.18
Rot. Bonds4

About N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide

N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (PubChem CID 9044469) has the molecular formula C18H18ClNO3S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
PubChem CID9044469
Molecular FormulaC18H18ClNO3S2
Molecular Weight395.93 g/mol
Exact Mass395.04
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C18H18ClNO3S2/c1-12-6-7-16(15(19)10-12)20-18(21)14-4-2-3-5-17(14)24-13-8-9-25(22,23)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeyAWGFJVJADVANRD-CYBMUJFWSA-N
XLogP4.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9042585
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
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
N-(2-chloro-4-methylphenyl)-2-methylbenzamide
CID 2540447
N-[4-(difluoromethoxy)phenyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9046567
ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 34052791

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide (CID 9044469) is N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is Cc1ccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
The InChIKey is AWGFJVJADVANRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18ClNO3S2/c1-12-6-7-16(15(19)10-12)20-18(21)14-4-2-3-5-17(14)24-13-8-9-25(22,23)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide?
N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide has a molecular weight of 395.93 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide is sourced from PubChem (CID 9044469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).