2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

C24H32ClN3O6S2 — CID 100796300

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)C2CCCCC2)cc1Cl
InChIInChI=1S/C24H32ClN3O6S2/c1-18-8-10-20(11-9-18)35(30,31)27-15-14-26-24(29)17-28(19-6-4-3-5-7-19)36(32,33)21-12-13-23(34-2)22(25)16-21/h8-13,16,19,27H,3-7,14-15,17H2,1-2H3,(H,26,29)
InChIKeyBZTWGAKUQASCRQ-UHFFFAOYSA-N
MW558.12 g/mol
LogP3.08
Rot. Bonds11

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (PubChem CID 100796300) has the molecular formula C24H32ClN3O6S2 and a molecular weight of 558.12 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
PubChem CID100796300
Molecular FormulaC24H32ClN3O6S2
Molecular Weight558.12 g/mol
Exact Mass557.14
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)C2CCCCC2)cc1Cl
InChIInChI=1S/C24H32ClN3O6S2/c1-18-8-10-20(11-9-18)35(30,31)27-15-14-26-24(29)17-28(19-6-4-3-5-7-19)36(32,33)21-12-13-23(34-2)22(25)16-21/h8-13,16,19,27H,3-7,14-15,17H2,1-2H3,(H,26,29)
InChIKeyBZTWGAKUQASCRQ-UHFFFAOYSA-N
XLogP3.08
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.12
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 4025829
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-propylacetamide
CID 3875641
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-methylacetamide
CID 2240865
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797119
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-cycloheptylacetamide
CID 3917250
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-(3-chloro-4-methylphenyl)acetamide
CID 3971662
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-(2-chlorophenyl)acetamide
CID 2241044
N-(4-bromo-2,6-dimethylphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]acetamide
CID 100797109
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401454
2-[4-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]acetyl]amino]phenyl]acetamide
CID 100796330
N-[(2-chlorophenyl)methyl]-2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetamide
CID 126011818
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(2,6-dimethoxyphenyl)methyl]acetamide
CID 100790062

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (CID 100796300) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)C2CCCCC2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The InChIKey is BZTWGAKUQASCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O6S2/c1-18-8-10-20(11-9-18)35(30,31)27-15-14-26-24(29)17-28(19-6-4-3-5-7-19)36(32,33)21-12-13-23(34-2)22(25)16-21/h8-13,16,19,27H,3-7,14-15,17H2,1-2H3,(H,26,29).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 558.12 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 100796300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).