N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide

C14H28N4O2S — CID 106055423

IUPACN-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
SMILESCCCNCc1c(S(=O)(=O)NC(CC)CCC)n[nH]c1C
InChIInChI=1S/C14H28N4O2S/c1-5-8-12(7-3)18-21(19,20)14-13(10-15-9-6-2)11(4)16-17-14/h12,15,18H,5-10H2,1-4H3,(H,16,17)
InChIKeyAAPXUUHDWGIFPX-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.07
Rot. Bonds10

About N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide

N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide (PubChem CID 106055423) has the molecular formula C14H28N4O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
PubChem CID106055423
Molecular FormulaC14H28N4O2S
Molecular Weight316.47 g/mol
Exact Mass316.19
IUPAC NameN-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
SMILESCCCNCc1c(S(=O)(=O)NC(CC)CCC)n[nH]c1C
InChIInChI=1S/C14H28N4O2S/c1-5-8-12(7-3)18-21(19,20)14-13(10-15-9-6-2)11(4)16-17-14/h12,15,18H,5-10H2,1-4H3,(H,16,17)
InChIKeyAAPXUUHDWGIFPX-UHFFFAOYSA-N
XLogP2.07
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.07
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

5-methyl-N-(4-methylpentan-2-yl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106028693
5-methyl-N-(3-methylbutyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106059200
5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106077561
4-(ethylaminomethyl)-5-methyl-N-(2-methylpentan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106018854
4-(ethylaminomethyl)-5-methyl-N-(3-methylbutan-2-yl)-1H-pyrazole-3-sulfonamide
CID 106029941
4-(ethylaminomethyl)-5-methyl-N-(4-methylpentan-2-yl)-1H-pyrazole-3-sulfonamide
CID 106028545
5-methyl-4-(propylaminomethyl)-N-pyridin-2-yl-1H-pyrazole-3-sulfonamide
CID 106082529
4-(aminomethyl)-N-(1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106068334
N-(2-ethoxyethyl)-N,5-dimethyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 81064184
5-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)-1H-pyrazole-3-sulfonamide
CID 114142069
4-[(cyclopropylamino)methyl]-5-methyl-N-(2-methylpentan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106018999
N-[1-(1H-imidazol-2-yl)propyl]-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106083463

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide (CID 106055423) is N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide is CCCNCc1c(S(=O)(=O)NC(CC)CCC)n[nH]c1C.
What is the InChIKey of N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
The InChIKey is AAPXUUHDWGIFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S/c1-5-8-12(7-3)18-21(19,20)14-13(10-15-9-6-2)11(4)16-17-14/h12,15,18H,5-10H2,1-4H3,(H,16,17).
What are the key properties of N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide?
N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide has a molecular weight of 316.47 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-5-methyl-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106055423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).