N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide

C14H30N3O2S+ — CID 140917583

IUPACN-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)C2CCC[NH2+]C2)CC1
InChIInChI=1S/C14H29N3O2S/c1-12(2)17-8-5-13(6-9-17)10-16-20(18,19)14-4-3-7-15-11-14/h12-16H,3-11H2,1-2H3/p+1
InChIKeyGWRWNYMEGCHMKZ-UHFFFAOYSA-O
MW304.48 g/mol
LogP-0.25
Rot. Bonds5

About N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide

N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide (PubChem CID 140917583) has the molecular formula C14H30N3O2S+ and a molecular weight of 304.48 g/mol. Its IUPAC name is N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide.

Molecular Properties

Compound NameN-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide
PubChem CID140917583
Molecular FormulaC14H30N3O2S+
Molecular Weight304.48 g/mol
Exact Mass304.21
IUPAC NameN-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)C2CCC[NH2+]C2)CC1
InChIInChI=1S/C14H29N3O2S/c1-12(2)17-8-5-13(6-9-17)10-16-20(18,19)14-4-3-7-15-11-14/h12-16H,3-11H2,1-2H3/p+1
InChIKeyGWRWNYMEGCHMKZ-UHFFFAOYSA-O
XLogP-0.25
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide?
The IUPAC name of N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide (CID 140917583) is N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide.
What is the SMILES notation for N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide?
The canonical SMILES for N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide is CC(C)N1CCC(CNS(=O)(=O)C2CCC[NH2+]C2)CC1.
What is the InChIKey of N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide?
The InChIKey is GWRWNYMEGCHMKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H29N3O2S/c1-12(2)17-8-5-13(6-9-17)10-16-20(18,19)14-4-3-7-15-11-14/h12-16H,3-11H2,1-2H3/p+1.
What are the key properties of N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide?
N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide has a molecular weight of 304.48 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidin-1-ium-3-sulfonamide is sourced from PubChem (CID 140917583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).