3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide

C20H29Cl2NO2S — CID 58057952

IUPAC3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide
SMILESCCCSCCCOc1c(Cl)cc(C(=O)N[C@H]2CCCC[C@@H]2C)cc1Cl
InChIInChI=1S/C20H29Cl2NO2S/c1-3-10-26-11-6-9-25-19-16(21)12-15(13-17(19)22)20(24)23-18-8-5-4-7-14(18)2/h12-14,18H,3-11H2,1-2H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyAEAGTNWZHYARCZ-KSSFIOAISA-N
MW418.43 g/mol
LogP6.21
Rot. Bonds9

About 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide

3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide (PubChem CID 58057952) has the molecular formula C20H29Cl2NO2S and a molecular weight of 418.43 g/mol. Its IUPAC name is 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide
PubChem CID58057952
Molecular FormulaC20H29Cl2NO2S
Molecular Weight418.43 g/mol
Exact Mass417.13
IUPAC Name3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide
SMILESCCCSCCCOc1c(Cl)cc(C(=O)N[C@H]2CCCC[C@@H]2C)cc1Cl
InChIInChI=1S/C20H29Cl2NO2S/c1-3-10-26-11-6-9-25-19-16(21)12-15(13-17(19)22)20(24)23-18-8-5-4-7-14(18)2/h12-14,18H,3-11H2,1-2H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyAEAGTNWZHYARCZ-KSSFIOAISA-N
XLogP6.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4,5-dimethoxy-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9403796
4-butoxy-3-chloro-5-methoxy-N-(2-methylpiperidin-3-yl)benzamide
CID 120577293
4-butoxy-3-methoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404491
3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide
CID 7887810
3-amino-4-butoxy-N-(2-methylcyclohexyl)benzamide
CID 82070335
3-chloro-5-ethoxy-N-(2-methylpiperidin-3-yl)-4-propoxybenzamide;hydrochloride
CID 120575515
3-amino-N-(2-methylcyclohexyl)-4-propoxybenzamide
CID 82070304
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
CID 18848405
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
3,5-difluoro-4-methoxy-N-(2-methylcyclohexyl)benzamide
CID 59356103
3,5-diamino-N-(2-methylcyclohexyl)benzamide
CID 61090027
3-amino-5-ethoxy-N-(2-methylcycloheptyl)benzamide
CID 81094286

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide?
The IUPAC name of 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide (CID 58057952) is 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide?
The canonical SMILES for 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide is CCCSCCCOc1c(Cl)cc(C(=O)N[C@H]2CCCC[C@@H]2C)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide?
The InChIKey is AEAGTNWZHYARCZ-KSSFIOAISA-N. The full InChI is InChI=1S/C20H29Cl2NO2S/c1-3-10-26-11-6-9-25-19-16(21)12-15(13-17(19)22)20(24)23-18-8-5-4-7-14(18)2/h12-14,18H,3-11H2,1-2H3,(H,23,24)/t14-,18-/m0/s1.
What are the key properties of 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide?
3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide has a molecular weight of 418.43 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-4-(3-propylsulfanylpropoxy)benzamide is sourced from PubChem (CID 58057952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).