N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide

C13H29N3O2S — CID 106051009

IUPACN-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide
SMILESCC(C)NCC(C)S(=O)(=O)NCC1CCCCN1C
InChIInChI=1S/C13H29N3O2S/c1-11(2)14-9-12(3)19(17,18)15-10-13-7-5-6-8-16(13)4/h11-15H,5-10H2,1-4H3
InChIKeyXWGZQUIJBDMCAQ-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.78
Rot. Bonds7

About N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide

N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide (PubChem CID 106051009) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide
PubChem CID106051009
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide
SMILESCC(C)NCC(C)S(=O)(=O)NCC1CCCCN1C
InChIInChI=1S/C13H29N3O2S/c1-11(2)14-9-12(3)19(17,18)15-10-13-7-5-6-8-16(13)4/h11-15H,5-10H2,1-4H3
InChIKeyXWGZQUIJBDMCAQ-UHFFFAOYSA-N
XLogP0.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide
CID 106094880
1-(propan-2-ylamino)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propane-2-sulfonamide
CID 106017991
3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide
CID 79585876
1-(propan-2-ylamino)-N-(thiolan-2-ylmethyl)propane-2-sulfonamide
CID 106071625
1-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 103270071
2,3-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]butan-1-amine
CID 64570270
N-[[(2S)-1-methylazetidin-2-yl]methyl]propan-2-amine
CID 170657574
N-(1-methylpiperidin-3-yl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106017805
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]propanamide
CID 103244493
N-[(1-methylpiperidin-2-yl)methyl]hydroxylamine
CID 82684324
[(2S)-1-methylpiperidin-2-yl]methylhydrazine
CID 45087985
N-(2-methylcyclohexyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 114132164

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide?
The IUPAC name of N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide (CID 106051009) is N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide.
What is the SMILES notation for N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide?
The canonical SMILES for N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide is CC(C)NCC(C)S(=O)(=O)NCC1CCCCN1C.
What is the InChIKey of N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide?
The InChIKey is XWGZQUIJBDMCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-11(2)14-9-12(3)19(17,18)15-10-13-7-5-6-8-16(13)4/h11-15H,5-10H2,1-4H3.
What are the key properties of N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide?
N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide has a molecular weight of 291.46 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide is sourced from PubChem (CID 106051009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).