N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide

C18H26Cl2N2O3S2 — CID 30226368

IUPACN-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2N2O3S2/c1-27(24,25)22(14-8-9-16(19)17(20)12-14)13-18(23)21-10-5-11-26-15-6-3-2-4-7-15/h8-9,12,15H,2-7,10-11,13H2,1H3,(H,21,23)
InChIKeyPXBUNNNIGQSFDQ-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.33
Rot. Bonds9

About N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide

N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide (PubChem CID 30226368) has the molecular formula C18H26Cl2N2O3S2 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
PubChem CID30226368
Molecular FormulaC18H26Cl2N2O3S2
Molecular Weight453.46 g/mol
Exact Mass452.08
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2N2O3S2/c1-27(24,25)22(14-8-9-16(19)17(20)12-14)13-18(23)21-10-5-11-26-15-6-3-2-4-7-15/h8-9,12,15H,2-7,10-11,13H2,1H3,(H,21,23)
InChIKeyPXBUNNNIGQSFDQ-UHFFFAOYSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 30219230
N-(3-cyclohexylsulfanylpropyl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221942
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217868
N-(2-cyclopentylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)acetamide
CID 100592360
N-(2-cyclohexylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 126032115
(2R)-N-(2-cyclopentylsulfanylethyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 100583996
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30200870
N-(2-cyclohexylsulfanylethyl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30267086
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30252112
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213324
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227424
2-(3,4-dichloro-N-methylsulfonylanilino)-N-methylacetamide
CID 806054

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide (CID 30226368) is N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCCSC1CCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide?
The InChIKey is PXBUNNNIGQSFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O3S2/c1-27(24,25)22(14-8-9-16(19)17(20)12-14)13-18(23)21-10-5-11-26-15-6-3-2-4-7-15/h8-9,12,15H,2-7,10-11,13H2,1H3,(H,21,23).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide has a molecular weight of 453.46 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30226368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).