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

C12H22N4O2S2 — CID 106086341

IUPAC5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NC2CCSC2)c1CNC(C)C
InChIInChI=1S/C12H22N4O2S2/c1-8(2)13-6-11-9(3)14-15-12(11)20(17,18)16-10-4-5-19-7-10/h8,10,13,16H,4-7H2,1-3H3,(H,14,15)
InChIKeyLFEQAIIHAVYZPU-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.00
Rot. Bonds6

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

5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide (PubChem CID 106086341) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide
PubChem CID106086341
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NC2CCSC2)c1CNC(C)C
InChIInChI=1S/C12H22N4O2S2/c1-8(2)13-6-11-9(3)14-15-12(11)20(17,18)16-10-4-5-19-7-10/h8,10,13,16H,4-7H2,1-3H3,(H,14,15)
InChIKeyLFEQAIIHAVYZPU-UHFFFAOYSA-N
XLogP1.00
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
CID 106081527
N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
CID 115409187
5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106086267
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)-1H-pyrazole-3-sulfonamide
CID 106081244
N-(4-ethylcyclohexyl)-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106053045
5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106078547
5-methyl-4-(methylaminomethyl)-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide
CID 106091335
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106016083
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
3-(propan-2-ylamino)-N-(thiolan-3-yl)propane-1-sulfonamide
CID 103063616
2-[(propan-2-ylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081448

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide (CID 106086341) is 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide is Cc1[nH]nc(S(=O)(=O)NC2CCSC2)c1CNC(C)C.
What is the InChIKey of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide?
The InChIKey is LFEQAIIHAVYZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-8(2)13-6-11-9(3)14-15-12(11)20(17,18)16-10-4-5-19-7-10/h8,10,13,16H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide?
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide has a molecular weight of 318.47 g/mol, XLogP of 1.00, 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-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106086341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).