N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide

C22H26Cl2N2OS — CID 23397332

IUPACN-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide
SMILESNc1ccc(Cl)cc1C(SCCNC(=O)C1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C22H26Cl2N2OS/c23-16-10-11-20(25)18(14-16)21(17-8-4-5-9-19(17)24)28-13-12-26-22(27)15-6-2-1-3-7-15/h4-5,8-11,14-15,21H,1-3,6-7,12-13,25H2,(H,26,27)
InChIKeyKOTAZMLTLYHFSY-UHFFFAOYSA-N
MW437.44 g/mol
LogP6.09
Rot. Bonds7

About N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide

N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide (PubChem CID 23397332) has the molecular formula C22H26Cl2N2OS and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide
PubChem CID23397332
Molecular FormulaC22H26Cl2N2OS
Molecular Weight437.44 g/mol
Exact Mass436.11
IUPAC NameN-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide
SMILESNc1ccc(Cl)cc1C(SCCNC(=O)C1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C22H26Cl2N2OS/c23-16-10-11-20(25)18(14-16)21(17-8-4-5-9-19(17)24)28-13-12-26-22(27)15-6-2-1-3-7-15/h4-5,8-11,14-15,21H,1-3,6-7,12-13,25H2,(H,26,27)
InChIKeyKOTAZMLTLYHFSY-UHFFFAOYSA-N
XLogP6.09
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylacetamide
CID 23397354
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100621291
N-[2-[1-(2-chlorophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 113219502
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
methyl 2-[(2-amino-5-chlorophenyl)-cyclohexylmethyl]sulfanylacetate
CID 10969499
N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclopentanecarboxamide
CID 100695751
2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
CID 86984115
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 51941928
1-[(4-chlorophenyl)methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide
CID 45015794

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide (CID 23397332) is N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide is Nc1ccc(Cl)cc1C(SCCNC(=O)C1CCCCC1)c1ccccc1Cl.
What is the InChIKey of N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide?
The InChIKey is KOTAZMLTLYHFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2OS/c23-16-10-11-20(25)18(14-16)21(17-8-4-5-9-19(17)24)28-13-12-26-22(27)15-6-2-1-3-7-15/h4-5,8-11,14-15,21H,1-3,6-7,12-13,25H2,(H,26,27).
What are the key properties of N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide?
N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide has a molecular weight of 437.44 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanylethyl]cyclohexanecarboxamide is sourced from PubChem (CID 23397332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).