N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide

C14H31N3O2S — CID 107164561

IUPACN-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NCC1(C)CCN(C)CC1
InChIInChI=1S/C14H31N3O2S/c1-13(2)15-8-5-11-20(18,19)16-12-14(3)6-9-17(4)10-7-14/h13,15-16H,5-12H2,1-4H3
InChIKeyOXFJBMRILKAUGX-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.03
Rot. Bonds8

About N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide

N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 107164561) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID107164561
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NCC1(C)CCN(C)CC1
InChIInChI=1S/C14H31N3O2S/c1-13(2)15-8-5-11-20(18,19)16-12-14(3)6-9-17(4)10-7-14/h13,15-16H,5-12H2,1-4H3
InChIKeyOXFJBMRILKAUGX-UHFFFAOYSA-N
XLogP1.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.03
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-(propan-2-ylamino)butane-1-sulfonamide
CID 106088421
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(methylamino)butane-1-sulfonamide
CID 106088420
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106088438
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-(propylamino)ethanesulfonamide
CID 106088443
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114516179
N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090506
4-amino-N-[(1-methylcyclopentyl)methyl]butane-1-sulfonamide
CID 63829224
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1-piperidin-2-ylmethanesulfonamide
CID 107164552
N-[3-(dimethylamino)propyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974106
N-propan-2-yl-3-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylpropan-1-amine
CID 102744605
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1-piperidin-3-ylmethanesulfonamide
CID 107164560
3-[(1,4-dimethylpiperidin-4-yl)methylamino]butan-2-ol
CID 107163564

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide (CID 107164561) is N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)NCC1(C)CCN(C)CC1.
What is the InChIKey of N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is OXFJBMRILKAUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-13(2)15-8-5-11-20(18,19)16-12-14(3)6-9-17(4)10-7-14/h13,15-16H,5-12H2,1-4H3.
What are the key properties of N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 305.49 g/mol, XLogP of 1.03, 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]-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 107164561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).