5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide

C13H24N4O2S2 — CID 106081527

IUPAC5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NC2CCCSC2)c1CNC(C)C
InChIInChI=1S/C13H24N4O2S2/c1-9(2)14-7-12-10(3)15-16-13(12)21(18,19)17-11-5-4-6-20-8-11/h9,11,14,17H,4-8H2,1-3H3,(H,15,16)
InChIKeyOPSXTOHXGYSYOC-UHFFFAOYSA-N
MW332.50 g/mol
LogP1.39
Rot. Bonds6

About 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide

5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide (PubChem CID 106081527) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
PubChem CID106081527
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NC2CCCSC2)c1CNC(C)C
InChIInChI=1S/C13H24N4O2S2/c1-9(2)14-7-12-10(3)15-16-13(12)21(18,19)17-11-5-4-6-20-8-11/h9,11,14,17H,4-8H2,1-3H3,(H,15,16)
InChIKeyOPSXTOHXGYSYOC-UHFFFAOYSA-N
XLogP1.39
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106086341
N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
CID 115409187
2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081448
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)-1H-pyrazole-3-sulfonamide
CID 106081244
5-methyl-4-(methylaminomethyl)-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide
CID 106091335
N-(4-ethylcyclohexyl)-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106053045
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106016083
5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106086267
4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide
CID 106001245
5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106078547
4-[(cyclopropylamino)methyl]-5-methyl-N-(2-methylpentan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106018999
4-(aminomethyl)-N-(4-ethylcyclohexyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106053103

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide (CID 106081527) is 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide is Cc1[nH]nc(S(=O)(=O)NC2CCCSC2)c1CNC(C)C.
What is the InChIKey of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide?
The InChIKey is OPSXTOHXGYSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-9(2)14-7-12-10(3)15-16-13(12)21(18,19)17-11-5-4-6-20-8-11/h9,11,14,17H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide?
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide has a molecular weight of 332.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106081527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).