5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid

C23H25N3O4S — CID 4220156

IUPAC5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H25N3O4S/c1-24-20(23(27)28)12-13-21(24)31(29,30)26-16-14-25(15-17-26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,22H,14-17H2,1H3,(H,27,28)
InChIKeyABQHFHLIMJJWDG-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.82
Rot. Bonds6

About 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid

5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 4220156) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
PubChem CID4220156
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H25N3O4S/c1-24-20(23(27)28)12-13-21(24)31(29,30)26-16-14-25(15-17-26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,22H,14-17H2,1H3,(H,27,28)
InChIKeyABQHFHLIMJJWDG-UHFFFAOYSA-N
XLogP2.82
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
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1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
1-(3-chloro-2-methylphenyl)sulfonyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine
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1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine
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CID 1033393

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid (CID 4220156) is 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is ABQHFHLIMJJWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-24-20(23(27)28)12-13-21(24)31(29,30)26-16-14-25(15-17-26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,22H,14-17H2,1H3,(H,27,28).
What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 4220156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).