N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide

C13H29N3O2S — CID 106088443

IUPACN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)NCC1(C)CCN(C)CC1
InChIInChI=1S/C13H29N3O2S/c1-4-7-14-8-11-19(17,18)15-12-13(2)5-9-16(3)10-6-13/h14-15H,4-12H2,1-3H3
InChIKeyQQYFRGDUYVZOJC-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.64
Rot. Bonds8

About N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide

N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide (PubChem CID 106088443) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide
PubChem CID106088443
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)NCC1(C)CCN(C)CC1
InChIInChI=1S/C13H29N3O2S/c1-4-7-14-8-11-19(17,18)15-12-13(2)5-9-16(3)10-6-13/h14-15H,4-12H2,1-3H3
InChIKeyQQYFRGDUYVZOJC-UHFFFAOYSA-N
XLogP0.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.64
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-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106088438
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(methylamino)butane-1-sulfonamide
CID 106088420
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107164561
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106088421
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1-piperidin-2-ylmethanesulfonamide
CID 107164552
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-N-propylpropanamide
CID 107163556
3-(4-ethyl-4-methylpiperidin-1-yl)-N-propylpropan-1-amine
CID 63160587
2-(ethylsulfonylamino)-N-[2-(propylamino)ethyl]ethanesulfonamide
CID 120716053
N-[(1-methylcyclopropyl)methyl]propan-1-amine
CID 66025109
N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106090686
N-(cyclobutylmethyl)-2-(propylamino)ethanesulfonamide
CID 103096884
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1-piperidin-3-ylmethanesulfonamide
CID 107164560

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide?
The IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide (CID 106088443) is N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide.
What is the SMILES notation for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide?
The canonical SMILES for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide is CCCNCCS(=O)(=O)NCC1(C)CCN(C)CC1.
What is the InChIKey of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide?
The InChIKey is QQYFRGDUYVZOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-4-7-14-8-11-19(17,18)15-12-13(2)5-9-16(3)10-6-13/h14-15H,4-12H2,1-3H3.
What are the key properties of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide?
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide has a molecular weight of 291.46 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide is sourced from PubChem (CID 106088443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).