4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

C21H24F2N4O6S — CID 24563487

IUPAC4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCOc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1OC(F)F
InChIInChI=1S/C21H24F2N4O6S/c1-25-13-15(12-16(25)20(24)29)34(30,31)27-10-8-26(9-11-27)18(28)7-6-14-4-3-5-17(32-2)19(14)33-21(22)23/h3-7,12-13,21H,8-11H2,1-2H3,(H2,24,29)/b7-6+
InChIKeyNCSWKRUKVWYGQQ-VOTSOKGWSA-N
MW498.51 g/mol
LogP1.28
Rot. Bonds8

About 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (PubChem CID 24563487) has the molecular formula C21H24F2N4O6S and a molecular weight of 498.51 g/mol. Its IUPAC name is 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
PubChem CID24563487
Molecular FormulaC21H24F2N4O6S
Molecular Weight498.51 g/mol
Exact Mass498.14
IUPAC Name4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCOc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1OC(F)F
InChIInChI=1S/C21H24F2N4O6S/c1-25-13-15(12-16(25)20(24)29)34(30,31)27-10-8-26(9-11-27)18(28)7-6-14-4-3-5-17(32-2)19(14)33-21(22)23/h3-7,12-13,21H,8-11H2,1-2H3,(H2,24,29)/b7-6+
InChIKeyNCSWKRUKVWYGQQ-VOTSOKGWSA-N
XLogP1.28
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 26470016
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 16596357
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510949
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41307867
(E)-3-(2,3-dimethoxyphenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2105859
N-[1-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55749507
[2-(difluoromethoxy)-3-methoxyphenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55339570
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 24616169

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (CID 24563487) is 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1OC(F)F.
What is the InChIKey of 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The InChIKey is NCSWKRUKVWYGQQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H24F2N4O6S/c1-25-13-15(12-16(25)20(24)29)34(30,31)27-10-8-26(9-11-27)18(28)7-6-14-4-3-5-17(32-2)19(14)33-21(22)23/h3-7,12-13,21H,8-11H2,1-2H3,(H2,24,29)/b7-6+.
What are the key properties of 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 24563487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).