N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide

C14H28N4O2S — CID 115327593

IUPACN-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCNCc1cn[nH]c1S(=O)(=O)NCCCCC(C)C
InChIInChI=1S/C14H28N4O2S/c1-4-8-15-10-13-11-16-18-14(13)21(19,20)17-9-6-5-7-12(2)3/h11-12,15,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyRKKAGUSYKFHASY-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.01
Rot. Bonds11

About N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide

N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 115327593) has the molecular formula C14H28N4O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
PubChem CID115327593
Molecular FormulaC14H28N4O2S
Molecular Weight316.47 g/mol
Exact Mass316.19
IUPAC NameN-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
SMILESCCCNCc1cn[nH]c1S(=O)(=O)NCCCCC(C)C
InChIInChI=1S/C14H28N4O2S/c1-4-8-15-10-13-11-16-18-14(13)21(19,20)17-9-6-5-7-12(2)3/h11-12,15,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyRKKAGUSYKFHASY-UHFFFAOYSA-N
XLogP2.01
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-N-(7-methyloctyl)-1H-pyrazole-5-sulfonamide
CID 107818591
N-(2-fluoroethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 114267237
4-(methylaminomethyl)-N-pentyl-1H-pyrazole-5-sulfonamide
CID 106058193
N-(2-butoxyethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106017591
N-(2-methoxypropyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 102701565
N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106028644
4-[(cyclopropylamino)methyl]-N-(4-methylpentyl)-1H-pyrazole-5-sulfonamide
CID 106016868
N-[2-(2,2-difluoroethoxy)ethyl]-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106091908
N-(cyclopentylmethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106026928
4-(ethylaminomethyl)-N-(5,5,5-trifluoropentyl)-1H-pyrazole-5-sulfonamide
CID 115522891
4-(ethylaminomethyl)-N-(5-methoxypentyl)-1H-pyrazole-5-sulfonamide
CID 106092808
4-(ethylaminomethyl)-N-(2-propan-2-yloxyethyl)-1H-pyrazole-5-sulfonamide
CID 106077632

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide (CID 115327593) is N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is CCCNCc1cn[nH]c1S(=O)(=O)NCCCCC(C)C.
What is the InChIKey of N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is RKKAGUSYKFHASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S/c1-4-8-15-10-13-11-16-18-14(13)21(19,20)17-9-6-5-7-12(2)3/h11-12,15,17H,4-10H2,1-3H3,(H,16,18).
What are the key properties of N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide?
N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 316.47 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 115327593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).