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

C12H22N4O2S2 — CID 106071704

IUPAC4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide
SMILESCC(C)NCc1cn[nH]c1S(=O)(=O)NCC1CCCS1
InChIInChI=1S/C12H22N4O2S2/c1-9(2)13-6-10-7-14-16-12(10)20(17,18)15-8-11-4-3-5-19-11/h7,9,11,13,15H,3-6,8H2,1-2H3,(H,14,16)
InChIKeyBGDLDVQKNAQWIH-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.08
Rot. Bonds7

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

4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 106071704) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide
PubChem CID106071704
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide
SMILESCC(C)NCc1cn[nH]c1S(=O)(=O)NCC1CCCS1
InChIInChI=1S/C12H22N4O2S2/c1-9(2)13-6-10-7-14-16-12(10)20(17,18)15-8-11-4-3-5-19-11/h7,9,11,13,15H,3-6,8H2,1-2H3,(H,14,16)
InChIKeyBGDLDVQKNAQWIH-UHFFFAOYSA-N
XLogP1.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopentylmethyl)-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106027031
4-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106078345
N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106055677
N-(2-ethoxypropyl)-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106078834
5-amino-N-(thiolan-2-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 80584899
4-(methylaminomethyl)-N-(thiolan-3-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106089063
N-(1H-imidazol-2-ylmethyl)-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106069346
N-(cyclopentylmethyl)-4-(propylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106026928
N-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 106091929
4-(methylaminomethyl)-N-[(2-methylcyclopentyl)methyl]-1H-pyrazole-5-sulfonamide
CID 106088314
N-(cyclobutylmethyl)-N-ethyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-sulfonamide
CID 107402807
3-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071641

Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide (CID 106071704) is 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide is CC(C)NCc1cn[nH]c1S(=O)(=O)NCC1CCCS1.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is BGDLDVQKNAQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-9(2)13-6-10-7-14-16-12(10)20(17,18)15-8-11-4-3-5-19-11/h7,9,11,13,15H,3-6,8H2,1-2H3,(H,14,16).
What are the key properties of 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide?
4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 318.47 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 106071704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).