N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide

C16H23ClN2OS — CID 119610524

IUPACN-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESNCC1CCCCC1NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2OS/c17-13-5-7-14(8-6-13)21-10-9-16(20)19-15-4-2-1-3-12(15)11-18/h5-8,12,15H,1-4,9-11,18H2,(H,19,20)
InChIKeyCJQZJHOTBLQAQP-UHFFFAOYSA-N
MW326.89 g/mol
LogP3.46
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide

N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 119610524) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID119610524
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESNCC1CCCCC1NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2OS/c17-13-5-7-14(8-6-13)21-10-9-16(20)19-15-4-2-1-3-12(15)11-18/h5-8,12,15H,1-4,9-11,18H2,(H,19,20)
InChIKeyCJQZJHOTBLQAQP-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide
CID 104927683
N-[2-(aminomethyl)cyclohexyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119609155
N-[2-(aminomethyl)cyclohexyl]-2-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119609657
N-[2-(aminomethyl)cyclopentyl]-3-(2,4-dichlorophenyl)propanamide
CID 119604389
N-[2-(aminomethyl)cyclohexyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119612327
N-[2-(aminomethyl)cyclopentyl]-3-(2,4-dichlorophenyl)propanamide;hydrochloride
CID 119604388
N-[2-(aminomethyl)cyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 119611368
N-[2-(aminomethyl)cyclohexyl]-2-[(4-chlorophenyl)methylcarbamoylamino]acetamide
CID 119610394
N-[2-(aminomethyl)cyclopentyl]-3-(2-bromo-5-chlorophenyl)propanamide
CID 119602349
N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119610483
N-[2-(aminomethyl)cyclopentyl]-3-(2-bromo-4-chlorophenoxy)propanamide
CID 119601445
N-[2-(aminomethyl)cyclohexyl]-3-methylsulfanylpropanamide;hydrochloride
CID 119611809

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide (CID 119610524) is N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide is NCC1CCCCC1NC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is CJQZJHOTBLQAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c17-13-5-7-14(8-6-13)21-10-9-16(20)19-15-4-2-1-3-12(15)11-18/h5-8,12,15H,1-4,9-11,18H2,(H,19,20).
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide?
N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 326.89 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 119610524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).