N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C20H24N4O4S2 — CID 75397783

IUPACN-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(CSC)nc3ccccc32)cc1S(N)(=O)=O
InChIInChI=1S/C20H24N4O4S2/c1-28-17-8-7-14(11-18(17)30(21,26)27)9-10-22-20(25)12-24-16-6-4-3-5-15(16)23-19(24)13-29-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,25)(H2,21,26,27)
InChIKeyNCIZAGKYSUJRLS-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.91
Rot. Bonds9

About N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 75397783) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID75397783
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC NameN-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2c(CSC)nc3ccccc32)cc1S(N)(=O)=O
InChIInChI=1S/C20H24N4O4S2/c1-28-17-8-7-14(11-18(17)30(21,26)27)9-10-22-20(25)12-24-16-6-4-3-5-15(16)23-19(24)13-29-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,25)(H2,21,26,27)
InChIKeyNCIZAGKYSUJRLS-UHFFFAOYSA-N
XLogP1.91
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
N-(3-ethoxypropyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 51253387
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 55438949
N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]acetamide
CID 71757647
6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid
CID 119219760
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55886959
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17032665

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 75397783) is N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is COc1ccc(CCNC(=O)Cn2c(CSC)nc3ccccc32)cc1S(N)(=O)=O.
What is the InChIKey of N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is NCIZAGKYSUJRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-28-17-8-7-14(11-18(17)30(21,26)27)9-10-22-20(25)12-24-16-6-4-3-5-15(16)23-19(24)13-29-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,25)(H2,21,26,27).
What are the key properties of N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 448.57 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 75397783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).