cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide

C16H23ClN2OS — CID 77090309

IUPACcis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide
SMILESN[C@H]1CCC[C@@H](C(=O)NCCCSc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H23ClN2OS/c17-13-5-7-15(8-6-13)21-10-2-9-19-16(20)12-3-1-4-14(18)11-12/h5-8,12,14H,1-4,9-11,18H2,(H,19,20)/t12-,14+/m1/s1
InChIKeySEGHKASOXFVFQA-OCCSQVGLSA-N
MW326.89 g/mol
LogP3.46
Rot. Bonds6

About cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide

cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide (PubChem CID 77090309) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide
PubChem CID77090309
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Namecis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide
SMILESN[C@H]1CCC[C@@H](C(=O)NCCCSc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H23ClN2OS/c17-13-5-7-15(8-6-13)21-10-2-9-19-16(20)12-3-1-4-14(18)11-12/h5-8,12,14H,1-4,9-11,18H2,(H,19,20)/t12-,14+/m1/s1
InChIKeySEGHKASOXFVFQA-OCCSQVGLSA-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

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119706929
3-amino-N-(4-aminobutyl)cyclohexane-1-carboxamide
CID 63046447
3-amino-N-[2-(4-chloroanilino)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119747250
3-amino-N-butylcyclohexane-1-carboxamide
CID 62778073
3-amino-N-[2-(3,5-dichlorophenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119752653
N-(3-acetamidopropyl)-3-aminocyclohexane-1-carboxamide
CID 119725928
3-amino-N-pentylcyclohexane-1-carboxamide
CID 62775416
3-amino-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119687746
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103809468
3-amino-N-[3-(1-phenylethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119693830
3-amino-N-(4-ethoxybutyl)cyclohexane-1-carboxamide
CID 119722404
N-[3-[(3-aminocyclohexanecarbonyl)amino]propyl]-4-fluorobenzamide;hydrochloride
CID 119782980

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide (CID 77090309) is cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide is N[C@H]1CCC[C@@H](C(=O)NCCCSc2ccc(Cl)cc2)C1.
What is the InChIKey of cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide?
The InChIKey is SEGHKASOXFVFQA-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c17-13-5-7-15(8-6-13)21-10-2-9-19-16(20)12-3-1-4-14(18)11-12/h5-8,12,14H,1-4,9-11,18H2,(H,19,20)/t12-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide 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 cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 77090309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).