N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide

C12H24N4O2S2 — CID 115988576

IUPACN-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCNCc1cn[nH]c1S(=O)(=O)N(C)C(C)CSC
InChIInChI=1S/C12H24N4O2S2/c1-5-6-13-7-11-8-14-15-12(11)20(17,18)16(3)10(2)9-19-4/h8,10,13H,5-7,9H2,1-4H3,(H,14,15)
InChIKeyLEDUOLZATOHSOX-UHFFFAOYSA-N
MW320.48 g/mol
LogP1.28
Rot. Bonds9

About N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide

N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 115988576) has the molecular formula C12H24N4O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
PubChem CID115988576
Molecular FormulaC12H24N4O2S2
Molecular Weight320.48 g/mol
Exact Mass320.13
IUPAC NameN-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCNCc1cn[nH]c1S(=O)(=O)N(C)C(C)CSC
InChIInChI=1S/C12H24N4O2S2/c1-5-6-13-7-11-8-14-15-12(11)20(17,18)16(3)10(2)9-19-4/h8,10,13H,5-7,9H2,1-4H3,(H,14,15)
InChIKeyLEDUOLZATOHSOX-UHFFFAOYSA-N
XLogP1.28
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106028644
N-(2-methoxypropyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 102701565
N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 115327593
N-(2-fluoroethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 114267237
N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)furan-2-sulfonamide
CID 115988547
N-(2-methylbutan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106031472
N,4-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)thiophene-2-sulfonamide
CID 115988696
2-(ethylaminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988643
N-(cyclopentylmethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106026928
N-[2-(2,2-difluoroethoxy)ethyl]-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106091908
4-(ethylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 106080343
N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106017591

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (CID 115988576) is N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is CCCNCc1cn[nH]c1S(=O)(=O)N(C)C(C)CSC.
What is the InChIKey of N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is LEDUOLZATOHSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S2/c1-5-6-13-7-11-8-14-15-12(11)20(17,18)16(3)10(2)9-19-4/h8,10,13H,5-7,9H2,1-4H3,(H,14,15).
What are the key properties of N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 320.48 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylsulfanylpropan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 115988576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).