4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide

C12H20N4O2S3 — CID 106078345

IUPAC4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NCC1CSCCS1)c1[nH]ncc1CNC1CC1
InChIInChI=1S/C12H20N4O2S3/c17-21(18,15-7-11-8-19-3-4-20-11)12-9(6-14-16-12)5-13-10-1-2-10/h6,10-11,13,15H,1-5,7-8H2,(H,14,16)
InChIKeyLEXAAYPOBVPFMP-UHFFFAOYSA-N
MW348.52 g/mol
LogP0.79
Rot. Bonds7

About 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide

4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 106078345) has the molecular formula C12H20N4O2S3 and a molecular weight of 348.52 g/mol. Its IUPAC name is 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide
PubChem CID106078345
Molecular FormulaC12H20N4O2S3
Molecular Weight348.52 g/mol
Exact Mass348.07
IUPAC Name4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NCC1CSCCS1)c1[nH]ncc1CNC1CC1
InChIInChI=1S/C12H20N4O2S3/c17-21(18,15-7-11-8-19-3-4-20-11)12-9(6-14-16-12)5-13-10-1-2-10/h6,10-11,13,15H,1-5,7-8H2,(H,14,16)
InChIKeyLEXAAYPOBVPFMP-UHFFFAOYSA-N
XLogP0.79
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106089063
4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106071704
4-[(cyclopropylamino)methyl]-N-(3-methylbutyl)-1H-pyrazole-5-sulfonamide
CID 106059009
4-[(cyclopropylamino)methyl]-N-pentyl-1H-pyrazole-5-sulfonamide
CID 106058108
5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 106078485
4-[(cyclopropylamino)methyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-sulfonamide
CID 106383916
4-[(cyclopropylamino)methyl]-N-(4-methylpentan-2-yl)-1H-pyrazole-5-sulfonamide
CID 106028316
4-[(cyclopropylamino)methyl]-N-(4-methylpentyl)-1H-pyrazole-5-sulfonamide
CID 106016868
4-[(cyclopropylamino)methyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-sulfonamide
CID 106016185
4-[(cyclopropylamino)methyl]-N-[(2-methylpyrazol-3-yl)methyl]-1H-pyrazole-5-sulfonamide
CID 106064942
4-[(cyclopropylamino)methyl]-N-(2-methylcyclopentyl)-1H-pyrazole-5-sulfonamide
CID 106064191
4-[(cyclopropylamino)methyl]-N-(3-methyl-4-pyridinyl)-1H-pyrazole-5-sulfonamide
CID 106065426

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide (CID 106078345) is 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide is O=S(=O)(NCC1CSCCS1)c1[nH]ncc1CNC1CC1.
What is the InChIKey of 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is LEXAAYPOBVPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S3/c17-21(18,15-7-11-8-19-3-4-20-11)12-9(6-14-16-12)5-13-10-1-2-10/h6,10-11,13,15H,1-5,7-8H2,(H,14,16).
What are the key properties of 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide?
4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 348.52 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106078345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).