N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide

C27H38N2O5S2 — CID 30227715

IUPACN-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C27H38N2O5S2/c1-20-15-21(2)17-22(16-20)29(36(31,32)24-11-12-25(33-3)26(18-24)34-4)19-27(30)28-13-8-14-35-23-9-6-5-7-10-23/h11-12,15-18,23H,5-10,13-14,19H2,1-4H3,(H,28,30)
InChIKeyHNHZMDJQZKHESA-UHFFFAOYSA-N
MW534.74 g/mol
LogP5.09
Rot. Bonds12

About N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide

N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide (PubChem CID 30227715) has the molecular formula C27H38N2O5S2 and a molecular weight of 534.74 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
PubChem CID30227715
Molecular FormulaC27H38N2O5S2
Molecular Weight534.74 g/mol
Exact Mass534.22
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C27H38N2O5S2/c1-20-15-21(2)17-22(16-20)29(36(31,32)24-11-12-25(33-3)26(18-24)34-4)19-27(30)28-13-8-14-35-23-9-6-5-7-10-23/h11-12,15-18,23H,5-10,13-14,19H2,1-4H3,(H,28,30)
InChIKeyHNHZMDJQZKHESA-UHFFFAOYSA-N
XLogP5.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216269
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43896698
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30204081
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227424
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30202134
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213324
N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 39366683
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30244662
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217868
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 30219230
N-(cycloheptylideneamino)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 1249641
N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 126034326

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide (CID 30227715) is N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSC2CCCCC2)c2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?
The InChIKey is HNHZMDJQZKHESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S2/c1-20-15-21(2)17-22(16-20)29(36(31,32)24-11-12-25(33-3)26(18-24)34-4)19-27(30)28-13-8-14-35-23-9-6-5-7-10-23/h11-12,15-18,23H,5-10,13-14,19H2,1-4H3,(H,28,30).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide?
N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide has a molecular weight of 534.74 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide is sourced from PubChem (CID 30227715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).