5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C23H25ClN4O4S2 — CID 134083294

IUPAC5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1Cc1cccs1
InChIInChI=1S/C23H25ClN4O4S2/c1-16-20(23(25)30)13-21(28(16)14-18-3-2-12-33-18)22(29)15-26-8-10-27(11-9-26)34(31,32)19-6-4-17(24)5-7-19/h2-7,12-13H,8-11,14-15H2,1H3,(H2,25,30)
InChIKeyVVTIDERPBSBSQF-UHFFFAOYSA-N
MW521.06 g/mol
LogP2.85
Rot. Bonds8

About 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 134083294) has the molecular formula C23H25ClN4O4S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID134083294
Molecular FormulaC23H25ClN4O4S2
Molecular Weight521.06 g/mol
Exact Mass520.10
IUPAC Name5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1Cc1cccs1
InChIInChI=1S/C23H25ClN4O4S2/c1-16-20(23(25)30)13-21(28(16)14-18-3-2-12-33-18)22(29)15-26-8-10-27(11-9-26)34(31,32)19-6-4-17(24)5-7-19/h2-7,12-13H,8-11,14-15H2,1H3,(H2,25,30)
InChIKeyVVTIDERPBSBSQF-UHFFFAOYSA-N
XLogP2.85
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.06
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134083164
4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 134083349
5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
CID 134083283
5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083318
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
1-(3,4-difluorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 17446186
1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
CID 134083273
ethyl 4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9431041
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 43816576
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083306
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 134083294) is 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1Cc1cccs1.
What is the InChIKey of 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is VVTIDERPBSBSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S2/c1-16-20(23(25)30)13-21(28(16)14-18-3-2-12-33-18)22(29)15-26-8-10-27(11-9-26)34(31,32)19-6-4-17(24)5-7-19/h2-7,12-13H,8-11,14-15H2,1H3,(H2,25,30).
What are the key properties of 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 521.06 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134083294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).