2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide

C21H26N4O3S — CID 103599692

IUPAC2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide
SMILESCc1ccc(-n2c(C)cc(C=C(C#N)C(=O)N(C)CCNS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C21H26N4O3S/c1-15-6-8-20(9-7-15)25-16(2)12-18(17(25)3)13-19(14-22)21(26)24(4)11-10-23-29(5,27)28/h6-9,12-13,23H,10-11H2,1-5H3
InChIKeyNQCOIWRRQGQPMS-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.32
Rot. Bonds7

About 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide (PubChem CID 103599692) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide
PubChem CID103599692
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide
SMILESCc1ccc(-n2c(C)cc(C=C(C#N)C(=O)N(C)CCNS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C21H26N4O3S/c1-15-6-8-20(9-7-15)25-16(2)12-18(17(25)3)13-19(14-22)21(26)24(4)11-10-23-29(5,27)28/h6-9,12-13,23H,10-11H2,1-5H3
InChIKeyNQCOIWRRQGQPMS-UHFFFAOYSA-N
XLogP2.32
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 78777673
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 7063212
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21234271
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 4809586

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide (CID 103599692) is 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide is Cc1ccc(-n2c(C)cc(C=C(C#N)C(=O)N(C)CCNS(C)(=O)=O)c2C)cc1.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide?
The InChIKey is NQCOIWRRQGQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15-6-8-20(9-7-15)25-16(2)12-18(17(25)3)13-19(14-22)21(26)24(4)11-10-23-29(5,27)28/h6-9,12-13,23H,10-11H2,1-5H3.
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide has a molecular weight of 414.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(methanesulfonamido)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 103599692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).