N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide

C12H27N3O2S — CID 106094880

IUPACN-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCC1CCCN1C
InChIInChI=1S/C12H27N3O2S/c1-4-7-13-9-11(2)18(16,17)14-10-12-6-5-8-15(12)3/h11-14H,4-10H2,1-3H3
InChIKeyQNBOIDRRFWQKAF-UHFFFAOYSA-N
MW277.43 g/mol
LogP0.39
Rot. Bonds8

About N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide

N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide (PubChem CID 106094880) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide
PubChem CID106094880
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)NCC1CCCN1C
InChIInChI=1S/C12H27N3O2S/c1-4-7-13-9-11(2)18(16,17)14-10-12-6-5-8-15(12)3/h11-14H,4-10H2,1-3H3
InChIKeyQNBOIDRRFWQKAF-UHFFFAOYSA-N
XLogP0.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 50.39
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-methylpiperidin-2-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106051009
N-[(1-methylpyrrolidin-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106094851
N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
CID 106082678
N-(2-morpholin-4-ylethyl)-1-(propylamino)propane-2-sulfonamide
CID 107088893
2-N-methyl-2-N-[(1-methylpyrrolidin-2-yl)methyl]-1-N-propylpropane-1,2-diamine
CID 79313498
N-[(1-methylpyrrolidin-2-yl)methyl]-5-(propylaminomethyl)thiophene-2-sulfonamide
CID 106094791
1-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 103270071
2-cyclopentylsulfonyl-N-propylpropan-1-amine
CID 106512803
N-(3,3-dimethylbutyl)-1-(propylamino)propane-2-sulfonamide
CID 114142376
2-cyclohexylsulfonyl-N-propylpropan-1-amine
CID 106512987
N-[(1-methylpyrrolidin-2-yl)methyl]nonan-1-amine
CID 106025363
1-[(1-methylpyrrolidin-2-yl)methylamino]butan-2-ol
CID 106025279

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide?
The IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide (CID 106094880) is N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide.
What is the SMILES notation for N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide?
The canonical SMILES for N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide is CCCNCC(C)S(=O)(=O)NCC1CCCN1C.
What is the InChIKey of N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide?
The InChIKey is QNBOIDRRFWQKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-4-7-13-9-11(2)18(16,17)14-10-12-6-5-8-15(12)3/h11-14H,4-10H2,1-3H3.
What are the key properties of N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide?
N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide has a molecular weight of 277.43 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-2-yl)methyl]-1-(propylamino)propane-2-sulfonamide is sourced from PubChem (CID 106094880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).