(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride

C19H29ClN4O3S — CID 120995898

IUPAC(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C19H28N4O3S.ClH/c24-19(22-12-7-17(15-22)21-13-8-20-9-14-21)16-3-5-18(6-4-16)27(25,26)23-10-1-2-11-23;/h3-6,17,20H,1-2,7-15H2;1H
InChIKeyDQVAVEVVWWOODQ-UHFFFAOYSA-N
MW428.99 g/mol
LogP1.01
Rot. Bonds4

About (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride

(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride (PubChem CID 120995898) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
PubChem CID120995898
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C19H28N4O3S.ClH/c24-19(22-12-7-17(15-22)21-13-8-20-9-14-21)16-3-5-18(6-4-16)27(25,26)23-10-1-2-11-23;/h3-6,17,20H,1-2,7-15H2;1H
InChIKeyDQVAVEVVWWOODQ-UHFFFAOYSA-N
XLogP1.01
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120996105
N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120997534
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996500
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120994656
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119963161
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
cyclopropyl-(4-piperazin-1-ylsulfonylphenyl)methanone
CID 82165047
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192

Frequently Asked Questions

What is the IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride (CID 120995898) is (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride.
What is the SMILES notation for (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The canonical SMILES for (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The InChIKey is DQVAVEVVWWOODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.ClH/c24-19(22-12-7-17(15-22)21-13-8-20-9-14-21)16-3-5-18(6-4-16)27(25,26)23-10-1-2-11-23;/h3-6,17,20H,1-2,7-15H2;1H.
What are the key properties of (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride?
(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120995898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).