N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide

C19H31N3O3S — CID 86984978

IUPACN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide
SMILESCC(C)C(CNC(=O)c1ccc(CS(C)(=O)=O)cc1)N1CCN(C)CC1
InChIInChI=1S/C19H31N3O3S/c1-15(2)18(22-11-9-21(3)10-12-22)13-20-19(23)17-7-5-16(6-8-17)14-26(4,24)25/h5-8,15,18H,9-14H2,1-4H3,(H,20,23)
InChIKeyPZXRZAWRYYALKG-UHFFFAOYSA-N
MW381.54 g/mol
LogP1.23
Rot. Bonds7

About N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide

N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 86984978) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide
PubChem CID86984978
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC NameN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide
SMILESCC(C)C(CNC(=O)c1ccc(CS(C)(=O)=O)cc1)N1CCN(C)CC1
InChIInChI=1S/C19H31N3O3S/c1-15(2)18(22-11-9-21(3)10-12-22)13-20-19(23)17-7-5-16(6-8-17)14-26(4,24)25/h5-8,15,18H,9-14H2,1-4H3,(H,20,23)
InChIKeyPZXRZAWRYYALKG-UHFFFAOYSA-N
XLogP1.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 51943526
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfonylmethyl)benzamide
CID 65031706
4-fluoro-3-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzamide
CID 122145119
1-(4-acetylphenyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 134040587
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
4-(methylsulfonylmethyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301361
4-(methylsulfonylmethyl)-N-prop-2-enylbenzamide
CID 9442194
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 110403103
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylphenyl)sulfonylurea
CID 110403158
3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794373
1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(pyridin-4-ylmethyl)urea
CID 56813976
3,6-dichloro-2-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzamide
CID 110403154

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide (CID 86984978) is N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide is CC(C)C(CNC(=O)c1ccc(CS(C)(=O)=O)cc1)N1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is PZXRZAWRYYALKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-15(2)18(22-11-9-21(3)10-12-22)13-20-19(23)17-7-5-16(6-8-17)14-26(4,24)25/h5-8,15,18H,9-14H2,1-4H3,(H,20,23).
What are the key properties of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide?
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 381.54 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 86984978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).