5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide

C13H24N4O2S2 — CID 106089228

IUPAC5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide
SMILESCCCNCc1n[nH]c(C)c1S(=O)(=O)NCC1CCSC1
InChIInChI=1S/C13H24N4O2S2/c1-3-5-14-8-12-13(10(2)16-17-12)21(18,19)15-7-11-4-6-20-9-11/h11,14-15H,3-9H2,1-2H3,(H,16,17)
InChIKeyFZKODTQSVWUKQH-UHFFFAOYSA-N
MW332.50 g/mol
LogP1.25
Rot. Bonds8

About 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide

5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide (PubChem CID 106089228) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide
PubChem CID106089228
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide
SMILESCCCNCc1n[nH]c(C)c1S(=O)(=O)NCC1CCSC1
InChIInChI=1S/C13H24N4O2S2/c1-3-5-14-8-12-13(10(2)16-17-12)21(18,19)15-7-11-4-6-20-9-11/h11,14-15H,3-9H2,1-2H3,(H,16,17)
InChIKeyFZKODTQSVWUKQH-UHFFFAOYSA-N
XLogP1.25
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,5-Dimethyl-4-pyrazolylsulfonyl)-3-piperidyl]-5-methyl-1,3,4-thiadiazole
CID 44069266
3,5-dimethyl-N-(3-methylpiperidin-4-yl)-1H-pyrazole-4-sulfonamide
CID 79886551
N,5-dimethyl-3-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65773006
N,5-dimethyl-3-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65774920
3-(ethylaminomethyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65774921
5-methyl-3-(methylaminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65784243
N-ethyl-5-methyl-3-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65784790
N-ethyl-3-(ethylaminomethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65784981
5-methyl-3-(methylaminomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 65786165
5-methyl-3-(propylaminomethyl)-N-(3,3,3-trifluoropropyl)-1H-pyrazole-4-sulfonamide
CID 65797069
3-(ethylaminomethyl)-5-methyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-4-sulfonamide
CID 65797259
5-methyl-3-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)-1H-pyrazole-4-sulfonamide
CID 65798225

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide (CID 106089228) is 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide is CCCNCc1n[nH]c(C)c1S(=O)(=O)NCC1CCSC1.
What is the InChIKey of 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is FZKODTQSVWUKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-3-5-14-8-12-13(10(2)16-17-12)21(18,19)15-7-11-4-6-20-9-11/h11,14-15H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide?
5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 332.50 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(propylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106089228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).