4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

C18H23ClN4O3S — CID 139009483

IUPAC4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2(C)C)cc1C(N)=O
InChIInChI=1S/C18H23ClN4O3S/c1-18(2)12-22(14-6-4-13(19)5-7-14)8-9-23(18)27(25,26)15-10-16(17(20)24)21(3)11-15/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,24)
InChIKeyPOCTYHIJEVVOAG-UHFFFAOYSA-N
MW410.93 g/mol
LogP2.07
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (PubChem CID 139009483) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
PubChem CID139009483
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2(C)C)cc1C(N)=O
InChIInChI=1S/C18H23ClN4O3S/c1-18(2)12-22(14-6-4-13(19)5-7-14)8-9-23(18)27(25,26)15-10-16(17(20)24)21(3)11-15/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,24)
InChIKeyPOCTYHIJEVVOAG-UHFFFAOYSA-N
XLogP2.07
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-2-methoxybenzamide
CID 139009484
4-(4-chlorophenyl)-2,2-dimethyl-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazine
CID 139009470
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 81103089
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120778149
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 43036190
3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323895
4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 24563506
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63032539
1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine
CID 23648666
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119974812
4-(2,2-dimethylpiperazin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 65461558
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (CID 139009483) is 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2(C)C)cc1C(N)=O.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The InChIKey is POCTYHIJEVVOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-18(2)12-22(14-6-4-13(19)5-7-14)8-9-23(18)27(25,26)15-10-16(17(20)24)21(3)11-15/h4-7,10-11H,8-9,12H2,1-3H3,(H2,20,24).
What are the key properties of 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139009483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).