N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide

C21H24N4O5S — CID 56504639

IUPACN'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H24N4O5S/c1-30-19-10-9-16(15-18(19)24-31(2,28)29)23-20(26)11-12-21(27)25(14-6-13-22)17-7-4-3-5-8-17/h3-5,7-10,15,24H,6,11-12,14H2,1-2H3,(H,23,26)
InChIKeyUUDMJOYZDNUKLU-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.73
Rot. Bonds10

About N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide (PubChem CID 56504639) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
PubChem CID56504639
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H24N4O5S/c1-30-19-10-9-16(15-18(19)24-31(2,28)29)23-20(26)11-12-21(27)25(14-6-13-22)17-7-4-3-5-8-17/h3-5,7-10,15,24H,6,11-12,14H2,1-2H3,(H,23,26)
InChIKeyUUDMJOYZDNUKLU-UHFFFAOYSA-N
XLogP2.73
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N-[3-(methanesulfonamido)-4-methoxyphenyl]-3-phenylpropanamide
CID 134019079
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N'-(2-cyanoethyl)-N-[1-(2-methoxyethyl)indol-5-yl]-N'-phenylbutanediamide
CID 56505725
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide
CID 56512888

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide (CID 56504639) is N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide is COc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1NS(C)(=O)=O.
What is the InChIKey of N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide?
The InChIKey is UUDMJOYZDNUKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-30-19-10-9-16(15-18(19)24-31(2,28)29)23-20(26)11-12-21(27)25(14-6-13-22)17-7-4-3-5-8-17/h3-5,7-10,15,24H,6,11-12,14H2,1-2H3,(H,23,26).
What are the key properties of N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide has a molecular weight of 444.51 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56504639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).