(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C22H26ClN3O4S — CID 38600840

IUPAC(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c1
InChIInChI=1S/C22H26ClN3O4S/c1-30-18-6-4-5-17(15-18)24-11-13-25(14-12-24)22(27)20-16-19(7-8-21(20)23)31(28,29)26-9-2-3-10-26/h4-8,15-16H,2-3,9-14H2,1H3
InChIKeyQHESAPMIGNXSBV-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.10
Rot. Bonds5

About (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 38600840) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID38600840
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c1
InChIInChI=1S/C22H26ClN3O4S/c1-30-18-6-4-5-17(15-18)24-11-13-25(14-12-24)22(27)20-16-19(7-8-21(20)23)31(28,29)26-9-2-3-10-26/h4-8,15-16H,2-3,9-14H2,1H3
InChIKeyQHESAPMIGNXSBV-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

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Related Compounds

(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46387596
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28590852
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
4-chloro-N-[2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 39556509
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2530553
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-5-piperidin-1-ylsulfonylphenyl)methanone
CID 26877578

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 38600840) is (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)c1.
What is the InChIKey of (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is QHESAPMIGNXSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-30-18-6-4-5-17(15-18)24-11-13-25(14-12-24)22(27)20-16-19(7-8-21(20)23)31(28,29)26-9-2-3-10-26/h4-8,15-16H,2-3,9-14H2,1H3.
What are the key properties of (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-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 (2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 38600840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).