N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide

C18H20N4O4S2 — CID 56574675

IUPACN'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1ccc(S(N)(=O)=O)s1)c1ccccc1
InChIInChI=1S/C18H20N4O4S2/c19-11-4-12-22(14-5-2-1-3-6-14)17(24)9-8-16(23)21-13-15-7-10-18(27-15)28(20,25)26/h1-3,5-7,10H,4,8-9,12-13H2,(H,21,23)(H2,20,25,26)
InChIKeyDDLFSKSIBWVACZ-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.74
Rot. Bonds9

About N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide

N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide (PubChem CID 56574675) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide
PubChem CID56574675
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC NameN'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1ccc(S(N)(=O)=O)s1)c1ccccc1
InChIInChI=1S/C18H20N4O4S2/c19-11-4-12-22(14-5-2-1-3-6-14)17(24)9-8-16(23)21-13-15-7-10-18(27-15)28(20,25)26/h1-3,5-7,10H,4,8-9,12-13H2,(H,21,23)(H2,20,25,26)
InChIKeyDDLFSKSIBWVACZ-UHFFFAOYSA-N
XLogP1.74
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide with MolForge

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N'-(2-cyanoethyl)-N'-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanediamide
CID 56516049
N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
CID 56506344
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505041
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56553640
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515589
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
CID 56577667
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56540183

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide (CID 56574675) is N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide is N#CCCN(C(=O)CCC(=O)NCc1ccc(S(N)(=O)=O)s1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide?
The InChIKey is DDLFSKSIBWVACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c19-11-4-12-22(14-5-2-1-3-6-14)17(24)9-8-16(23)21-13-15-7-10-18(27-15)28(20,25)26/h1-3,5-7,10H,4,8-9,12-13H2,(H,21,23)(H2,20,25,26).
What are the key properties of N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide?
N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide has a molecular weight of 420.52 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N'-phenyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanediamide is sourced from PubChem (CID 56574675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).