N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide

C18H16ClNO3S — CID 40505440

IUPACN-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(c1cccc(Cl)c1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C18H16ClNO3S/c1-13-5-2-3-8-17(13)18(21)20(15-7-4-6-14(19)11-15)16-9-10-24(22,23)12-16/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyHOVBXKHJEJVMQP-INIZCTEOSA-N
MW361.85 g/mol
LogP3.61
Rot. Bonds3

About N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide

N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide (PubChem CID 40505440) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide
PubChem CID40505440
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC NameN-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(c1cccc(Cl)c1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C18H16ClNO3S/c1-13-5-2-3-8-17(13)18(21)20(15-7-4-6-14(19)11-15)16-9-10-24(22,23)12-16/h2-11,16H,12H2,1H3/t16-/m0/s1
InChIKeyHOVBXKHJEJVMQP-INIZCTEOSA-N
XLogP3.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954685
2-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954753
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 40505435
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40505453
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40505446
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-ethoxybenzamide
CID 40505455
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 40505568
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide
CID 40505436
3-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)benzamide
CID 7152304
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-N-phenylbenzamide
CID 3111985
N-(3-chlorophenyl)-3-cyclohexyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
CID 20881914
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-phenylbenzamide
CID 40505638

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide (CID 40505440) is N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N(c1cccc(Cl)c1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide?
The InChIKey is HOVBXKHJEJVMQP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-13-5-2-3-8-17(13)18(21)20(15-7-4-6-14(19)11-15)16-9-10-24(22,23)12-16/h2-11,16H,12H2,1H3/t16-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide?
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide has a molecular weight of 361.85 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methylbenzamide is sourced from PubChem (CID 40505440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).