3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide

C30H51FN6O4S2 — CID 158173314

IUPAC3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide
SMILESCC1(C)CCC(CCCN)C1.CC1(C)CCC(CCCNc2cccc(S(N)(=O)=O)n2)C1.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C15H25N3O2S.C10H21N.C5H5FN2O2S/c1-15(2)9-8-12(11-15)5-4-10-17-13-6-3-7-14(18-13)21(16,19)20;1-10(2)6-5-9(8-10)4-3-7-11;6-4-2-1-3-5(8-4)11(7,9)10/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,17,18)(H2,16,19,20);9H,3-8,11H2,1-2H3;1-3H,(H2,7,9,10)
InChIKeyFXSFUEWXXOYRFV-UHFFFAOYSA-N
MW642.91 g/mol
LogP5.17
Rot. Bonds10

About 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide

3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide (PubChem CID 158173314) has the molecular formula C30H51FN6O4S2 and a molecular weight of 642.91 g/mol. Its IUPAC name is 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide.

Molecular Properties

Compound Name3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide
PubChem CID158173314
Molecular FormulaC30H51FN6O4S2
Molecular Weight642.91 g/mol
Exact Mass642.34
IUPAC Name3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide
SMILESCC1(C)CCC(CCCN)C1.CC1(C)CCC(CCCNc2cccc(S(N)(=O)=O)n2)C1.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C15H25N3O2S.C10H21N.C5H5FN2O2S/c1-15(2)9-8-12(11-15)5-4-10-17-13-6-3-7-14(18-13)21(16,19)20;1-10(2)6-5-9(8-10)4-3-7-11;6-4-2-1-3-5(8-4)11(7,9)10/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,17,18)(H2,16,19,20);9H,3-8,11H2,1-2H3;1-3H,(H2,7,9,10)
InChIKeyFXSFUEWXXOYRFV-UHFFFAOYSA-N
XLogP5.17
TPSA184.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide?
The IUPAC name of 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide (CID 158173314) is 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide.
What is the SMILES notation for 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide?
The canonical SMILES for 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide is CC1(C)CCC(CCCN)C1.CC1(C)CCC(CCCNc2cccc(S(N)(=O)=O)n2)C1.NS(=O)(=O)c1cccc(F)n1.
What is the InChIKey of 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide?
The InChIKey is FXSFUEWXXOYRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.C10H21N.C5H5FN2O2S/c1-15(2)9-8-12(11-15)5-4-10-17-13-6-3-7-14(18-13)21(16,19)20;1-10(2)6-5-9(8-10)4-3-7-11;6-4-2-1-3-5(8-4)11(7,9)10/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,17,18)(H2,16,19,20);9H,3-8,11H2,1-2H3;1-3H,(H2,7,9,10).
What are the key properties of 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide?
3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide has a molecular weight of 642.91 g/mol, XLogP of 5.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylcyclopentyl)propan-1-amine;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonamide is sourced from PubChem (CID 158173314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).