(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide

C24H24N4O3S — CID 126246449

IUPAC(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H24N4O3S/c1-16-13-20(18(3)28(16)22-9-11-23(12-10-22)32(26,30)31)14-21(15-25)24(29)27-17(2)19-7-5-4-6-8-19/h4-14,17H,1-3H3,(H,27,29)(H2,26,30,31)/b21-14-/t17-/m0/s1
InChIKeySCUORJCIQZRSRV-XESZTULISA-N
MW448.55 g/mol
LogP3.53
Rot. Bonds6

About (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126246449) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126246449
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H24N4O3S/c1-16-13-20(18(3)28(16)22-9-11-23(12-10-22)32(26,30)31)14-21(15-25)24(29)27-17(2)19-7-5-4-6-8-19/h4-14,17H,1-3H3,(H,27,29)(H2,26,30,31)/b21-14-/t17-/m0/s1
InChIKeySCUORJCIQZRSRV-XESZTULISA-N
XLogP3.53
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
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

(Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253102
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 45042604
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124928722
(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-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 2890948
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126246449) is (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is SCUORJCIQZRSRV-XESZTULISA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-13-20(18(3)28(16)22-9-11-23(12-10-22)32(26,30)31)14-21(15-25)24(29)27-17(2)19-7-5-4-6-8-19/h4-14,17H,1-3H3,(H,27,29)(H2,26,30,31)/b21-14-/t17-/m0/s1.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 448.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126246449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).