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

C32H41N3O5S — CID 21130120

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide
SMILESCOc1cccc(-c2ccc(S(=O)(=O)N(CCc3ccccc3OC)CC(=O)NCC3CCC(CN)CC3)cc2)c1
InChIInChI=1S/C32H41N3O5S/c1-39-29-8-5-7-28(20-29)26-14-16-30(17-15-26)41(37,38)35(19-18-27-6-3-4-9-31(27)40-2)23-32(36)34-22-25-12-10-24(21-33)11-13-25/h3-9,14-17,20,24-25H,10-13,18-19,21-23,33H2,1-2H3,(H,34,36)
InChIKeySRGTZYCZRSORPO-UHFFFAOYSA-N
MW579.76 g/mol
LogP4.49
Rot. Bonds13

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

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide (PubChem CID 21130120) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide
PubChem CID21130120
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide
SMILESCOc1cccc(-c2ccc(S(=O)(=O)N(CCc3ccccc3OC)CC(=O)NCC3CCC(CN)CC3)cc2)c1
InChIInChI=1S/C32H41N3O5S/c1-39-29-8-5-7-28(20-29)26-14-16-30(17-15-26)41(37,38)35(19-18-27-6-3-4-9-31(27)40-2)23-32(36)34-22-25-12-10-24(21-33)11-13-25/h3-9,14-17,20,24-25H,10-13,18-19,21-23,33H2,1-2H3,(H,34,36)
InChIKeySRGTZYCZRSORPO-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-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide with MolForge

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(2-methoxyphenyl)phenyl]sulfonylamino]acetamide
CID 10231892
N-[[4-(aminomethyl)phenyl]methyl]-2-[ethylsulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
CID 21130127
N-[[4-(aminomethyl)phenyl]methyl]-2-[[5-(2,5-dimethoxyphenyl)thiophen-2-yl]sulfonyl-[2-(2-methoxyphenyl)ethyl]amino]acetamide
CID 10211010
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(naphthalen-1-ylmethyl)acetamide
CID 100791189
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126010484
N-(4-aminocyclohexyl)-2-[(2-methoxyphenyl)methyl-(4-thiophen-3-ylphenyl)sulfonylamino]acetamide
CID 10301316
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1119955
N-cyclohexyl-2-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]acetamide
CID 113152119
2-[benzenesulfonyl(ethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45372043
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45372487
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30243544
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 126325495

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide (CID 21130120) is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide is COc1cccc(-c2ccc(S(=O)(=O)N(CCc3ccccc3OC)CC(=O)NCC3CCC(CN)CC3)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide?
The InChIKey is SRGTZYCZRSORPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-39-29-8-5-7-28(20-29)26-14-16-30(17-15-26)41(37,38)35(19-18-27-6-3-4-9-31(27)40-2)23-32(36)34-22-25-12-10-24(21-33)11-13-25/h3-9,14-17,20,24-25H,10-13,18-19,21-23,33H2,1-2H3,(H,34,36).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-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-[[4-(aminomethyl)cyclohexyl]methyl]-2-[2-(2-methoxyphenyl)ethyl-[4-(3-methoxyphenyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 21130120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).