N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide

C32H41N3O5S — CID 10231892

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide
SMILESCOc1ccccc1CCN(CC(=O)NCC1CCCC(CN)C1)S(=O)(=O)c1ccc(-c2ccccc2OC)cc1
InChIInChI=1S/C32H41N3O5S/c1-39-30-12-5-3-10-27(30)18-19-35(23-32(36)34-22-25-9-7-8-24(20-25)21-33)41(37,38)28-16-14-26(15-17-28)29-11-4-6-13-31(29)40-2/h3-6,10-17,24-25H,7-9,18-23,33H2,1-2H3,(H,34,36)
InChIKeyZCFBDTRJMCKGAG-UHFFFAOYSA-N
MW579.76 g/mol
LogP4.49
Rot. Bonds13

About N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide (PubChem CID 10231892) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide
PubChem CID10231892
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide
SMILESCOc1ccccc1CCN(CC(=O)NCC1CCCC(CN)C1)S(=O)(=O)c1ccc(-c2ccccc2OC)cc1
InChIInChI=1S/C32H41N3O5S/c1-39-30-12-5-3-10-27(30)18-19-35(23-32(36)34-22-25-9-7-8-24(20-25)21-33)41(37,38)28-16-14-26(15-17-28)29-11-4-6-13-31(29)40-2/h3-6,10-17,24-25H,7-9,18-23,33H2,1-2H3,(H,34,36)
InChIKeyZCFBDTRJMCKGAG-UHFFFAOYSA-N
XLogP4.49
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide with MolForge

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Related Compounds

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide
CID 21130120
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[[4-(2-methylphenyl)phenyl]sulfonyl-[(2R)-2-phenylpropyl]amino]acetamide
CID 10187442
N-cyclohexyl-2-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]acetamide
CID 113152119
N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
CID 21130127
N-(cyclohexylmethyl)-2-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]acetamide
CID 55828921
N-[2-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]ethyl]cyclobutanecarboxamide
CID 113067675
2-[benzenesulfonyl(ethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45372043
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45372487
N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide
CID 10301316
3-[2-amino-6-(2-methoxyphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide
CID 118970656
2-methoxy-N-[[(1R,3R)-3-[[(2-methoxybenzoyl)amino]methyl]cyclohexyl]methyl]benzamide
CID 7649857
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1119935

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide (CID 10231892) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide is COc1ccccc1CCN(CC(=O)NCC1CCCC(CN)C1)S(=O)(=O)c1ccc(-c2ccccc2OC)cc1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide?
The InChIKey is ZCFBDTRJMCKGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-39-30-12-5-3-10-27(30)18-19-35(23-32(36)34-22-25-9-7-8-24(20-25)21-33)41(37,38)28-16-14-26(15-17-28)29-11-4-6-13-31(29)40-2/h3-6,10-17,24-25H,7-9,18-23,33H2,1-2H3,(H,34,36).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide has a molecular weight of 579.76 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 10231892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).