2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

C26H31N3O4S2 — CID 100800011

IUPAC2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(-c2csc(C)n2)c1)C1CCCCC1
InChIInChI=1S/C26H31N3O4S2/c1-18-12-13-24(33-3)25(14-18)35(31,32)29(22-10-5-4-6-11-22)16-26(30)28-21-9-7-8-20(15-21)23-17-34-19(2)27-23/h7-9,12-15,17,22H,4-6,10-11,16H2,1-3H3,(H,28,30)
InChIKeyGNRNPUTZKNVGQW-UHFFFAOYSA-N
MW513.69 g/mol
LogP5.40
Rot. Bonds8

About 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (PubChem CID 100800011) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
PubChem CID100800011
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC Name2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(-c2csc(C)n2)c1)C1CCCCC1
InChIInChI=1S/C26H31N3O4S2/c1-18-12-13-24(33-3)25(14-18)35(31,32)29(22-10-5-4-6-11-22)16-26(30)28-21-9-7-8-20(15-21)23-17-34-19(2)27-23/h7-9,12-15,17,22H,4-6,10-11,16H2,1-3H3,(H,28,30)
InChIKeyGNRNPUTZKNVGQW-UHFFFAOYSA-N
XLogP5.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The IUPAC name of 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (CID 100800011) is 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The canonical SMILES for 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(-c2csc(C)n2)c1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The InChIKey is GNRNPUTZKNVGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-18-12-13-24(33-3)25(14-18)35(31,32)29(22-10-5-4-6-11-22)16-26(30)28-21-9-7-8-20(15-21)23-17-34-19(2)27-23/h7-9,12-15,17,22H,4-6,10-11,16H2,1-3H3,(H,28,30).
What are the key properties of 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide has a molecular weight of 513.69 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 100800011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).