2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide

C16H22ClNOS — CID 107027247

IUPAC2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
SMILESCCC1CCC(CNC(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C16H22ClNOS/c1-2-11-3-5-12(6-4-11)10-18-16(19)14-9-13(20)7-8-15(14)17/h7-9,11-12,20H,2-6,10H2,1H3,(H,18,19)
InChIKeyUIWVRNSWJZTEFG-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.57
Rot. Bonds4

About 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide

2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide (PubChem CID 107027247) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
PubChem CID107027247
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
SMILESCCC1CCC(CNC(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C16H22ClNOS/c1-2-11-3-5-12(6-4-11)10-18-16(19)14-9-13(20)7-8-15(14)17/h7-9,11-12,20H,2-6,10H2,1H3,(H,18,19)
InChIKeyUIWVRNSWJZTEFG-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide
CID 107031032
2-chloro-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027003
2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107030749
3-chloro-N-[(4-ethylcyclohexyl)methyl]-4-hydroxybenzamide
CID 47441341
5-amino-2-chloro-N-(cyclohexylmethyl)benzamide
CID 43371364
5-amino-2-chloro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106119078
4-chloro-N-(cyclopropylmethyl)-6-methylpyridine-3-carboxamide
CID 81225290
2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide
CID 107036335
2-chloro-N,N-bis(cyclopropylmethyl)-5-sulfanylbenzamide
CID 107030501
5-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 38655696
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
2-chloro-N-(cyclooctylmethyl)-5-iodobenzamide
CID 173122018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide (CID 107027247) is 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide is CCC1CCC(CNC(=O)c2cc(S)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide?
The InChIKey is UIWVRNSWJZTEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-2-11-3-5-12(6-4-11)10-18-16(19)14-9-13(20)7-8-15(14)17/h7-9,11-12,20H,2-6,10H2,1H3,(H,18,19).
What are the key properties of 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide?
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide has a molecular weight of 311.88 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107027247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).