N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide

C13H29N3O2S — CID 56805875

IUPACN-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide
SMILESCNS(=O)(=O)CCCN1CCN(CCC(C)C)CC1
InChIInChI=1S/C13H29N3O2S/c1-13(2)5-7-16-10-8-15(9-11-16)6-4-12-19(17,18)14-3/h13-14H,4-12H2,1-3H3
InChIKeyULBMHTUHXPXPGE-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.59
Rot. Bonds8

About N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide

N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide (PubChem CID 56805875) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide
PubChem CID56805875
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide
SMILESCNS(=O)(=O)CCCN1CCN(CCC(C)C)CC1
InChIInChI=1S/C13H29N3O2S/c1-13(2)5-7-16-10-8-15(9-11-16)6-4-12-19(17,18)14-3/h13-14H,4-12H2,1-3H3
InChIKeyULBMHTUHXPXPGE-UHFFFAOYSA-N
XLogP0.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide?
The IUPAC name of N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide (CID 56805875) is N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide.
What is the SMILES notation for N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide?
The canonical SMILES for N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide is CNS(=O)(=O)CCCN1CCN(CCC(C)C)CC1.
What is the InChIKey of N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide?
The InChIKey is ULBMHTUHXPXPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-13(2)5-7-16-10-8-15(9-11-16)6-4-12-19(17,18)14-3/h13-14H,4-12H2,1-3H3.
What are the key properties of N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide?
N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide has a molecular weight of 291.46 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(3-methylbutyl)piperazin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 56805875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).