1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one

C20H30ClN3O4S — CID 95112181

IUPAC1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@](CC)(N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)C1
InChIInChI=1S/C20H30ClN3O4S/c1-4-19(25)22-9-8-20(5-2,15-22)23-10-12-24(13-11-23)29(26,27)18-14-16(21)6-7-17(18)28-3/h6-7,14H,4-5,8-13,15H2,1-3H3/t20-/m1/s1
InChIKeyGCWVIXQCEKLWIT-HXUWFJFHSA-N
MW444.00 g/mol
LogP2.45
Rot. Bonds6

About 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one

1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one (PubChem CID 95112181) has the molecular formula C20H30ClN3O4S and a molecular weight of 444.00 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one
PubChem CID95112181
Molecular FormulaC20H30ClN3O4S
Molecular Weight444.00 g/mol
Exact Mass443.16
IUPAC Name1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@](CC)(N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)C1
InChIInChI=1S/C20H30ClN3O4S/c1-4-19(25)22-9-8-20(5-2,15-22)23-10-12-24(13-11-23)29(26,27)18-14-16(21)6-7-17(18)28-3/h6-7,14H,4-5,8-13,15H2,1-3H3/t20-/m1/s1
InChIKeyGCWVIXQCEKLWIT-HXUWFJFHSA-N
XLogP2.45
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 95112195
7-(5-chloro-2-methoxyphenyl)sulfonyl-8a-ethyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146046075
1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 120705100
(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
CID 95112221
(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 53194204
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817241
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 129479758
[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 110818768
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
CID 53194172

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one (CID 95112181) is 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@](CC)(N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)C1.
What is the InChIKey of 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one?
The InChIKey is GCWVIXQCEKLWIT-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H30ClN3O4S/c1-4-19(25)22-9-8-20(5-2,15-22)23-10-12-24(13-11-23)29(26,27)18-14-16(21)6-7-17(18)28-3/h6-7,14H,4-5,8-13,15H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one?
1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one has a molecular weight of 444.00 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95112181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).