butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide

C11H29N3O4S2 — CID 161217358

IUPACbutane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide
SMILESCS(=O)(=O)CCCCCNS(C)(=O)=O.NCCCCN
InChIInChI=1S/C7H17NO4S2.C4H12N2/c1-13(9,10)7-5-3-4-6-8-14(2,11)12;5-3-1-2-4-6/h8H,3-7H2,1-2H3;1-6H2
InChIKeyUXASYFCUNFEJNJ-UHFFFAOYSA-N
MW331.50 g/mol
LogP-0.57
Rot. Bonds10

About butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide

butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide (PubChem CID 161217358) has the molecular formula C11H29N3O4S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide.

Molecular Properties

Compound Namebutane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide
PubChem CID161217358
Molecular FormulaC11H29N3O4S2
Molecular Weight331.50 g/mol
Exact Mass331.16
IUPAC Namebutane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide
SMILESCS(=O)(=O)CCCCCNS(C)(=O)=O.NCCCCN
InChIInChI=1S/C7H17NO4S2.C4H12N2/c1-13(9,10)7-5-3-4-6-8-14(2,11)12;5-3-1-2-4-6/h8H,3-7H2,1-2H3;1-6H2
InChIKeyUXASYFCUNFEJNJ-UHFFFAOYSA-N
XLogP-0.57
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide?
The IUPAC name of butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide (CID 161217358) is butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide.
What is the SMILES notation for butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide?
The canonical SMILES for butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide is CS(=O)(=O)CCCCCNS(C)(=O)=O.NCCCCN.
What is the InChIKey of butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide?
The InChIKey is UXASYFCUNFEJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S2.C4H12N2/c1-13(9,10)7-5-3-4-6-8-14(2,11)12;5-3-1-2-4-6/h8H,3-7H2,1-2H3;1-6H2.
What are the key properties of butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide?
butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide has a molecular weight of 331.50 g/mol, XLogP of -0.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diamine;N-(5-methylsulfonylpentyl)methanesulfonamide is sourced from PubChem (CID 161217358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).