1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide

C18H27N3O4S — CID 113097572

IUPAC1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide
SMILESCCCCS(=O)(=O)C(=O)NCC(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C18H27N3O4S/c1-3-4-12-26(24,25)18(23)19-14-17(22)21-10-8-20(9-11-21)16-7-5-6-15(2)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,19,23)
InChIKeyZLJLKHIUNNHOCT-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.57
Rot. Bonds6

About 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide

1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide (PubChem CID 113097572) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide.

Molecular Properties

Compound Name1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide
PubChem CID113097572
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide
SMILESCCCCS(=O)(=O)C(=O)NCC(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C18H27N3O4S/c1-3-4-12-26(24,25)18(23)19-14-17(22)21-10-8-20(9-11-21)16-7-5-6-15(2)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,19,23)
InChIKeyZLJLKHIUNNHOCT-UHFFFAOYSA-N
XLogP1.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1-propylsulfonylformamide
CID 113097571
1-butylsulfonyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]formamide
CID 113097466
N-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-propylsulfonylformamide
CID 113097715
1-butylsulfonyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide
CID 113097520
1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427
2-fluoro-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 18120436
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040
2-(4-methoxyphenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112994410
3-[butyl(methyl)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029274
2-(4-chloro-2-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004042
N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 25398392

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide?
The IUPAC name of 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide (CID 113097572) is 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide.
What is the SMILES notation for 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide?
The canonical SMILES for 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide is CCCCS(=O)(=O)C(=O)NCC(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide?
The InChIKey is ZLJLKHIUNNHOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-3-4-12-26(24,25)18(23)19-14-17(22)21-10-8-20(9-11-21)16-7-5-6-15(2)13-16/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,19,23).
What are the key properties of 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide?
1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide has a molecular weight of 381.50 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide is sourced from PubChem (CID 113097572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).