3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide

C16H26N4O3S — CID 119888625

IUPAC3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C16H26N4O3S/c1-13(17)11-16(21)18-12-14-5-3-4-6-15(14)24(22,23)20-9-7-19(2)8-10-20/h3-6,13H,7-12,17H2,1-2H3,(H,18,21)
InChIKeyPAYDKAINYCRNNB-UHFFFAOYSA-N
MW354.48 g/mol
LogP-0.02
Rot. Bonds6

About 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide

3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide (PubChem CID 119888625) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
PubChem CID119888625
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C16H26N4O3S/c1-13(17)11-16(21)18-12-14-5-3-4-6-15(14)24(22,23)20-9-7-19(2)8-10-20/h3-6,13H,7-12,17H2,1-2H3,(H,18,21)
InChIKeyPAYDKAINYCRNNB-UHFFFAOYSA-N
XLogP-0.02
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037
2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
CID 119947260
3-amino-N-[[2-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 120873546
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119888604
2-amino-3-methyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pentanamide;hydrochloride
CID 119700333
(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120800723
N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]morpholine-2-carboxamide
CID 119888627
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813422
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410
3-amino-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]butanamide;hydrochloride
CID 119716995
3-acetamido-3-(4-methylphenyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 24611704
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111792156

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide?
The IUPAC name of 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide (CID 119888625) is 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide.
What is the SMILES notation for 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide?
The canonical SMILES for 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide is CC(N)CC(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide?
The InChIKey is PAYDKAINYCRNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-13(17)11-16(21)18-12-14-5-3-4-6-15(14)24(22,23)20-9-7-19(2)8-10-20/h3-6,13H,7-12,17H2,1-2H3,(H,18,21).
What are the key properties of 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide?
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide has a molecular weight of 354.48 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide is sourced from PubChem (CID 119888625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).