[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone

C19H29N3O3S — CID 119268600

IUPAC[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-3-15(2)16-6-8-17(9-7-16)26(24,25)22-13-11-21(12-14-22)19(23)18-5-4-10-20-18/h6-9,15,18,20H,3-5,10-14H2,1-2H3
InChIKeyNFCQRGOAYQNWFU-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.78
Rot. Bonds5

About [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 119268600) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID119268600
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-3-15(2)16-6-8-17(9-7-16)26(24,25)22-13-11-21(12-14-22)19(23)18-5-4-10-20-18/h6-9,15,18,20H,3-5,10-14H2,1-2H3
InChIKeyNFCQRGOAYQNWFU-UHFFFAOYSA-N
XLogP1.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

piperidin-2-yl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266631
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119684565
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 119678305
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556370
(2S)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 136588996
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 55648006
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 7944164
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119302923
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909

Frequently Asked Questions

What is the IUPAC name of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 119268600) is [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1.
What is the InChIKey of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is NFCQRGOAYQNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-15(2)16-6-8-17(9-7-16)26(24,25)22-13-11-21(12-14-22)19(23)18-5-4-10-20-18/h6-9,15,18,20H,3-5,10-14H2,1-2H3.
What are the key properties of [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone?
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 379.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 119268600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).