1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine

C11H19N3O2S — CID 106127854

IUPAC1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine
SMILESCC(N)CCCNc1ncccc1S(C)(=O)=O
InChIInChI=1S/C11H19N3O2S/c1-9(12)5-3-7-13-11-10(17(2,15)16)6-4-8-14-11/h4,6,8-9H,3,5,7,12H2,1-2H3,(H,13,14)
InChIKeyWLBYMFCCEDBGFU-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.02
Rot. Bonds6

About 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine

1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine (PubChem CID 106127854) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine
PubChem CID106127854
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine
SMILESCC(N)CCCNc1ncccc1S(C)(=O)=O
InChIInChI=1S/C11H19N3O2S/c1-9(12)5-3-7-13-11-10(17(2,15)16)6-4-8-14-11/h4,6,8-9H,3,5,7,12H2,1-2H3,(H,13,14)
InChIKeyWLBYMFCCEDBGFU-UHFFFAOYSA-N
XLogP1.02
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.02
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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Related Compounds

2-methyl-N'-(3-methylsulfonyl-2-pyridinyl)pentane-1,5-diamine
CID 106155564
4-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine
CID 114600179
N'-(3-methylsulfonyl-2-pyridinyl)-N-propylethane-1,2-diamine
CID 114599239
1-N-(3-propan-2-yloxy-2-pyridinyl)pentane-1,4-diamine
CID 106127389
N-ethyl-N-[3-[(3-methylsulfonyl-2-pyridinyl)amino]propyl]methanesulfonamide
CID 114598708
N-(6-methylheptan-2-yl)-3-methylsulfonylpyridin-2-amine
CID 114598753
3-methylsulfonyl-N-prop-2-enylpyridin-2-amine
CID 114598823
2-[(3-methylsulfonyl-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 114598664
3-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 114598848
2-hydroxy-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanamide
CID 114153459
N-cyclopropyl-4-[(3-methylsulfonyl-2-pyridinyl)amino]butanamide
CID 114598970
2-(3-aminobutylamino)pyridine-3-carboxamide
CID 63251486

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine?
The IUPAC name of 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine (CID 106127854) is 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine.
What is the SMILES notation for 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine?
The canonical SMILES for 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine is CC(N)CCCNc1ncccc1S(C)(=O)=O.
What is the InChIKey of 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine?
The InChIKey is WLBYMFCCEDBGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-9(12)5-3-7-13-11-10(17(2,15)16)6-4-8-14-11/h4,6,8-9H,3,5,7,12H2,1-2H3,(H,13,14).
What are the key properties of 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine?
1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine has a molecular weight of 257.36 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine is sourced from PubChem (CID 106127854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).