N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide

C9H22N2O4S2 — CID 159105857

IUPACN-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)CCCCNCCCNS(C)(=O)=O
InChIInChI=1S/C9H22N2O4S2/c1-16(12,13)9-4-3-6-10-7-5-8-11-17(2,14)15/h10-11H,3-9H2,1-2H3
InChIKeyKDWJGIQPONGNRM-UHFFFAOYSA-N
MW286.42 g/mol
LogP-0.66
Rot. Bonds10

About N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide

N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide (PubChem CID 159105857) has the molecular formula C9H22N2O4S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide
PubChem CID159105857
Molecular FormulaC9H22N2O4S2
Molecular Weight286.42 g/mol
Exact Mass286.10
IUPAC NameN-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)CCCCNCCCNS(C)(=O)=O
InChIInChI=1S/C9H22N2O4S2/c1-16(12,13)9-4-3-6-10-7-5-8-11-17(2,14)15/h10-11H,3-9H2,1-2H3
InChIKeyKDWJGIQPONGNRM-UHFFFAOYSA-N
XLogP-0.66
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide (CID 159105857) is N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide is CS(=O)(=O)CCCCNCCCNS(C)(=O)=O.
What is the InChIKey of N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide?
The InChIKey is KDWJGIQPONGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O4S2/c1-16(12,13)9-4-3-6-10-7-5-8-11-17(2,14)15/h10-11H,3-9H2,1-2H3.
What are the key properties of N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide?
N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide has a molecular weight of 286.42 g/mol, XLogP of -0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylsulfonylbutylamino)propyl]methanesulfonamide is sourced from PubChem (CID 159105857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).