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

C17H28N4O3S — CID 120504037

IUPAC3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
SMILESCC(N)C(C)C(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C17H28N4O3S/c1-13(14(2)18)17(22)19-12-15-6-4-5-7-16(15)25(23,24)21-10-8-20(3)9-11-21/h4-7,13-14H,8-12,18H2,1-3H3,(H,19,22)
InChIKeyWOWWIXRDBXDALJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.22
Rot. Bonds6

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

3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide (PubChem CID 120504037) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
PubChem CID120504037
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
SMILESCC(N)C(C)C(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C17H28N4O3S/c1-13(14(2)18)17(22)19-12-15-6-4-5-7-16(15)25(23,24)21-10-8-20(3)9-11-21/h4-7,13-14H,8-12,18H2,1-3H3,(H,19,22)
InChIKeyWOWWIXRDBXDALJ-UHFFFAOYSA-N
XLogP0.22
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 119888625
2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
CID 119947260
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
3-amino-N-[(2-hydroxyphenyl)methyl]-2-methylbutanamide
CID 114332302
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111792156
(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120800723
3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 120502633
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
1-(1-piperidin-1-ylpropan-2-yl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 112829659
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111796760

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide?
The IUPAC name of 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide (CID 120504037) is 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide.
What is the SMILES notation for 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide?
The canonical SMILES for 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide is CC(N)C(C)C(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide?
The InChIKey is WOWWIXRDBXDALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-13(14(2)18)17(22)19-12-15-6-4-5-7-16(15)25(23,24)21-10-8-20(3)9-11-21/h4-7,13-14H,8-12,18H2,1-3H3,(H,19,22).
What are the key properties of 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide?
3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide has a molecular weight of 368.50 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide is sourced from PubChem (CID 120504037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).