N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide

C26H31N3O4S2 — CID 10301316

IUPACN-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide
SMILESCOc1ccccc1CN(CC(=O)NC1CCC(N)CC1)S(=O)(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H31N3O4S2/c1-33-25-5-3-2-4-20(25)16-29(17-26(30)28-23-10-8-22(27)9-11-23)35(31,32)24-12-6-19(7-13-24)21-14-15-34-18-21/h2-7,12-15,18,22-23H,8-11,16-17,27H2,1H3,(H,28,30)
InChIKeyPAQVUTNOHYFTRJ-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.00
Rot. Bonds9

About N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide

N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide (PubChem CID 10301316) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide
PubChem CID10301316
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC NameN-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide
SMILESCOc1ccccc1CN(CC(=O)NC1CCC(N)CC1)S(=O)(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H31N3O4S2/c1-33-25-5-3-2-4-20(25)16-29(17-26(30)28-23-10-8-22(27)9-11-23)35(31,32)24-12-6-19(7-13-24)21-14-15-34-18-21/h2-7,12-15,18,22-23H,8-11,16-17,27H2,1H3,(H,28,30)
InChIKeyPAQVUTNOHYFTRJ-UHFFFAOYSA-N
XLogP4.00
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-cyclopropylacetamide
CID 1251344
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-cyclopentylacetamide
CID 126069306
N-(4-aminocyclohexyl)-4-(2-methoxyphenyl)-3-methylbutanamide
CID 119474760
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-cyclopentylacetamide
CID 1315881
2-[benzenesulfonyl(ethyl)amino]-N-cyclopropylacetamide
CID 2985758
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylacetamide
CID 2192147
N-cyclopropyl-2-[[2-(cyclopropylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide
CID 18133694
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-cyclopentylacetamide
CID 3139224
N-(4-aminocyclohexyl)-4-(2-methoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119474759
N-cyclopropyl-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1331653
N-cyclohexyl-2-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]acetamide
CID 113152119
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide
CID 21130120

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide (CID 10301316) is N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide is COc1ccccc1CN(CC(=O)NC1CCC(N)CC1)S(=O)(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide?
The InChIKey is PAQVUTNOHYFTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-33-25-5-3-2-4-20(25)16-29(17-26(30)28-23-10-8-22(27)9-11-23)35(31,32)24-12-6-19(7-13-24)21-14-15-34-18-21/h2-7,12-15,18,22-23H,8-11,16-17,27H2,1H3,(H,28,30).
What are the key properties of N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide?
N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide has a molecular weight of 513.69 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 10301316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).