N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide

C18H22ClNO3S — CID 40706184

IUPACN-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide
SMILESCc1ccc(N(C(=O)C2CCCCC2)[C@H]2C=CS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C18H22ClNO3S/c1-13-7-8-15(11-17(13)19)20(16-9-10-24(22,23)12-16)18(21)14-5-3-2-4-6-14/h7-11,14,16H,2-6,12H2,1H3/t16-/m0/s1
InChIKeyZWOSZKMSAWBURK-INIZCTEOSA-N
MW367.90 g/mol
LogP3.87
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide

N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide (PubChem CID 40706184) has the molecular formula C18H22ClNO3S and a molecular weight of 367.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide
PubChem CID40706184
Molecular FormulaC18H22ClNO3S
Molecular Weight367.90 g/mol
Exact Mass367.10
IUPAC NameN-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide
SMILESCc1ccc(N(C(=O)C2CCCCC2)[C@H]2C=CS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C18H22ClNO3S/c1-13-7-8-15(11-17(13)19)20(16-9-10-24(22,23)12-16)18(21)14-5-3-2-4-6-14/h7-11,14,16H,2-6,12H2,1H3/t16-/m0/s1
InChIKeyZWOSZKMSAWBURK-INIZCTEOSA-N
XLogP3.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide (CID 40706184) is N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide is Cc1ccc(N(C(=O)C2CCCCC2)[C@H]2C=CS(=O)(=O)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide?
The InChIKey is ZWOSZKMSAWBURK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22ClNO3S/c1-13-7-8-15(11-17(13)19)20(16-9-10-24(22,23)12-16)18(21)14-5-3-2-4-6-14/h7-11,14,16H,2-6,12H2,1H3/t16-/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide?
N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide has a molecular weight of 367.90 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 40706184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).