2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide

C14H29N3O2S2 — CID 106081477

IUPAC2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCCN1S(=O)(=O)NC1CCCSC1
InChIInChI=1S/C14H29N3O2S2/c1-2-8-15-11-14-7-3-4-9-17(14)21(18,19)16-13-6-5-10-20-12-13/h13-16H,2-12H2,1H3
InChIKeyUIVKZNLZBBQLQT-UHFFFAOYSA-N
MW335.54 g/mol
LogP1.57
Rot. Bonds7

About 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide

2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide (PubChem CID 106081477) has the molecular formula C14H29N3O2S2 and a molecular weight of 335.54 g/mol. Its IUPAC name is 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide
PubChem CID106081477
Molecular FormulaC14H29N3O2S2
Molecular Weight335.54 g/mol
Exact Mass335.17
IUPAC Name2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide
SMILESCCCNCC1CCCCN1S(=O)(=O)NC1CCCSC1
InChIInChI=1S/C14H29N3O2S2/c1-2-8-15-11-14-7-3-4-9-17(14)21(18,19)16-13-6-5-10-20-12-13/h13-16H,2-12H2,1H3
InChIKeyUIVKZNLZBBQLQT-UHFFFAOYSA-N
XLogP1.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylcyclopentyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 114551988
N-(2-methyloxolan-3-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106076225
N-(2,2-difluoroethyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 115409161
N-(1-methylsulfanylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106083879
N-(3,3-dimethylbutan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106079132
N-[[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 63880164
N-(4-methylsulfanylbutyl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 106078101
N-[[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 83047909
N-(1-ethylpiperidin-3-yl)-2-(methylaminomethyl)piperidine-1-sulfonamide
CID 106017718
N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-(propylaminomethyl)piperidine-1-sulfonamide
CID 115988619
N-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 63877750
N-(3-ethylsulfanylcyclopentyl)-2-(methylaminomethyl)piperidine-1-sulfonamide
CID 106091551

Frequently Asked Questions

What is the IUPAC name of 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide?
The IUPAC name of 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide (CID 106081477) is 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide.
What is the SMILES notation for 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide?
The canonical SMILES for 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide is CCCNCC1CCCCN1S(=O)(=O)NC1CCCSC1.
What is the InChIKey of 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide?
The InChIKey is UIVKZNLZBBQLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S2/c1-2-8-15-11-14-7-3-4-9-17(14)21(18,19)16-13-6-5-10-20-12-13/h13-16H,2-12H2,1H3.
What are the key properties of 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide?
2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide has a molecular weight of 335.54 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylaminomethyl)-N-(thian-3-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 106081477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).