(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone

C19H28ClN3O4S — CID 53194204

IUPAC(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
SMILESCCC1(N2CCN(C(=O)c3ccc(Cl)cc3OC)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H28ClN3O4S/c1-4-19(7-8-23(14-19)28(3,25)26)22-11-9-21(10-12-22)18(24)16-6-5-15(20)13-17(16)27-2/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeySJVIYIFEGYNQDD-UHFFFAOYSA-N
MW429.97 g/mol
LogP1.92
Rot. Bonds5

About (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone

(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone (PubChem CID 53194204) has the molecular formula C19H28ClN3O4S and a molecular weight of 429.97 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
PubChem CID53194204
Molecular FormulaC19H28ClN3O4S
Molecular Weight429.97 g/mol
Exact Mass429.15
IUPAC Name(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
SMILESCCC1(N2CCN(C(=O)c3ccc(Cl)cc3OC)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H28ClN3O4S/c1-4-19(7-8-23(14-19)28(3,25)26)22-11-9-21(10-12-22)18(24)16-6-5-15(20)13-17(16)27-2/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeySJVIYIFEGYNQDD-UHFFFAOYSA-N
XLogP1.92
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-5-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 53194212
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144862
(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
CID 95112221
1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one
CID 95112181
[4-[(3R)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 95112284
[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 95112299
(4-chloro-2-methoxyphenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 167937294
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(3S)-1-(4-chloro-2-methoxybenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 129485552
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 134713238
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone (CID 53194204) is (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone is CCC1(N2CCN(C(=O)c3ccc(Cl)cc3OC)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The InChIKey is SJVIYIFEGYNQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4S/c1-4-19(7-8-23(14-19)28(3,25)26)22-11-9-21(10-12-22)18(24)16-6-5-15(20)13-17(16)27-2/h5-6,13H,4,7-12,14H2,1-3H3.
What are the key properties of (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone has a molecular weight of 429.97 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53194204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).