(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C22H26ClN3O4S — CID 2496304

IUPAC(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-30-19-7-5-18(6-8-19)24-12-14-25(15-13-24)22(27)17-4-9-20(23)21(16-17)31(28,29)26-10-2-3-11-26/h4-9,16H,2-3,10-15H2,1H3
InChIKeyPIWZHNYGGBWDPC-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.10
Rot. Bonds5

About (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 2496304) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID2496304
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-30-19-7-5-18(6-8-19)24-12-14-25(15-13-24)22(27)17-4-9-20(23)21(16-17)31(28,29)26-10-2-3-11-26/h4-9,16H,2-3,10-15H2,1H3
InChIKeyPIWZHNYGGBWDPC-UHFFFAOYSA-N
XLogP3.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[Benzyl(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440131
[3-(2,3-Dihydroindol-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2492468
2-chloro-5-[(1,1-dioxidothiomorpholin-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide
CID 1217079
1-(2-Methoxyphenyl)-4-[4-(1-pyrrolidinylsulfonyl)benzoyl]piperazine
CID 1307216
methyl 4-chloro-3-{[N-(4-methoxyphenyl)-N-(phenylsulfonyl)glycyl]amino}benzoate
CID 2204722
N-(4-(4-(4-methoxyphenyl)piperazine-1-carbonyl)benzyl)-2,5-dimethylbenzenesulfonamide
CID 2214261
N-(3-chloro-4-methoxyphenyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 2446191
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2447527
2-chloro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 2450838
4-chloro-N-(2-methoxyphenyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 2704849
4-methoxy-N-(4-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}phenyl)-N-methylbenzenesulfonamide
CID 2974294
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide
CID 3407818

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 2496304) is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)CC2)cc1.
What is the InChIKey of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is PIWZHNYGGBWDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-30-19-7-5-18(6-8-19)24-12-14-25(15-13-24)22(27)17-4-9-20(23)21(16-17)31(28,29)26-10-2-3-11-26/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 463.99 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2496304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).