3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide

C19H31N3O5S2 — CID 43011312

IUPAC3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)cc1
InChIInChI=1S/C19H31N3O5S2/c1-3-16(2)17-4-6-18(7-5-17)29(26,27)22-11-9-21(10-12-22)13-15-28(24,25)14-8-19(20)23/h4-7,16H,3,8-15H2,1-2H3,(H2,20,23)
InChIKeyKMSQTSSEAZGKTC-UHFFFAOYSA-N
MW445.61 g/mol
LogP0.80
Rot. Bonds10

About 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide

3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide (PubChem CID 43011312) has the molecular formula C19H31N3O5S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide
PubChem CID43011312
Molecular FormulaC19H31N3O5S2
Molecular Weight445.61 g/mol
Exact Mass445.17
IUPAC Name3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)cc1
InChIInChI=1S/C19H31N3O5S2/c1-3-16(2)17-4-6-18(7-5-17)29(26,27)22-11-9-21(10-12-22)13-15-28(24,25)14-8-19(20)23/h4-7,16H,3,8-15H2,1-2H3,(H2,20,23)
InChIKeyKMSQTSSEAZGKTC-UHFFFAOYSA-N
XLogP0.80
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
4-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55472136
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
(2R)-2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 41320795
1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
CID 27522527
(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 9439886
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
CID 55354283
2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8003679
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4883653
1-(4-butan-2-ylphenyl)sulfonyl-N,N-diethylpiperidine-4-carboxamide
CID 86870457
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide?
The IUPAC name of 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide (CID 43011312) is 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide is CCC(C)c1ccc(S(=O)(=O)N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide?
The InChIKey is KMSQTSSEAZGKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S2/c1-3-16(2)17-4-6-18(7-5-17)29(26,27)22-11-9-21(10-12-22)13-15-28(24,25)14-8-19(20)23/h4-7,16H,3,8-15H2,1-2H3,(H2,20,23).
What are the key properties of 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide?
3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide has a molecular weight of 445.61 g/mol, XLogP of 0.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]ethylsulfonyl]propanamide is sourced from PubChem (CID 43011312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).