[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone

C23H31ClN4O3S — CID 53068736

IUPAC[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C(=O)N2CCC(C)CC2)n1C
InChIInChI=1S/C23H31ClN4O3S/c1-17-8-10-27(11-9-17)23(29)21-16-22(18(2)25(21)3)32(30,31)28-14-12-26(13-15-28)20-6-4-19(24)5-7-20/h4-7,16-17H,8-15H2,1-3H3
InChIKeyKFORBXJGXRXKNL-UHFFFAOYSA-N
MW479.05 g/mol
LogP3.37
Rot. Bonds4

About [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone

[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 53068736) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID53068736
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Name[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C(=O)N2CCC(C)CC2)n1C
InChIInChI=1S/C23H31ClN4O3S/c1-17-8-10-27(11-9-17)23(29)21-16-22(18(2)25(21)3)32(30,31)28-14-12-26(13-15-28)20-6-4-19(24)5-7-20/h4-7,16-17H,8-15H2,1-3H3
InChIKeyKFORBXJGXRXKNL-UHFFFAOYSA-N
XLogP3.37
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone
CID 53068718
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 52724326
[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53068964
methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069077
N-(2-chloro-4-methylphenyl)-1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53068968
(1,5-dimethyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)-piperidin-1-ylmethanone
CID 53068726
[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068623
[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53006313
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 7213876
[4-(4-chlorophenyl)piperazin-1-yl]-(4-ethyl-3-morpholin-4-ylsulfonylphenyl)methanone
CID 55970681
[5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 50777628

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 53068736) is [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone is Cc1c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(C(=O)N2CCC(C)CC2)n1C.
What is the InChIKey of [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KFORBXJGXRXKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3S/c1-17-8-10-27(11-9-17)23(29)21-16-22(18(2)25(21)3)32(30,31)28-14-12-26(13-15-28)20-6-4-19(24)5-7-20/h4-7,16-17H,8-15H2,1-3H3.
What are the key properties of [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone?
[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 479.05 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 53068736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).