5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide

C13H18N4O2S2 — CID 106092523

IUPAC5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)NCc2ccncn2)cs1
InChIInChI=1S/C13H18N4O2S2/c1-10(2)15-7-12-5-13(8-20-12)21(18,19)17-6-11-3-4-14-9-16-11/h3-5,8-10,15,17H,6-7H2,1-2H3
InChIKeyCJSYBMCZNMJCBD-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.51
Rot. Bonds7

About 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide

5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide (PubChem CID 106092523) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide
PubChem CID106092523
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)NCc2ccncn2)cs1
InChIInChI=1S/C13H18N4O2S2/c1-10(2)15-7-12-5-13(8-20-12)21(18,19)17-6-11-3-4-14-9-16-11/h3-5,8-10,15,17H,6-7H2,1-2H3
InChIKeyCJSYBMCZNMJCBD-UHFFFAOYSA-N
XLogP1.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-imidazol-1-ylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106018036
N-[2-(dimethylamino)propyl]-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106017154
N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 114141304
N-(cyclobutylmethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106024368
N-[2-[methyl(propan-2-yl)amino]ethyl]-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106055579
5-(aminomethyl)-N-(pyridin-4-ylmethyl)thiophene-3-sulfonamide
CID 114138779
N-(4-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106028371
N-(1-methylsulfanylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106079565
N-(2-butoxyethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106017515
5-(hydroxymethyl)-1-methyl-N-(pyrimidin-4-ylmethyl)pyrrole-3-sulfonamide
CID 106001980
4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
CID 106092537
2-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide
CID 106092583

Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide (CID 106092523) is 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide is CC(C)NCc1cc(S(=O)(=O)NCc2ccncn2)cs1.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide?
The InChIKey is CJSYBMCZNMJCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-10(2)15-7-12-5-13(8-20-12)21(18,19)17-6-11-3-4-14-9-16-11/h3-5,8-10,15,17H,6-7H2,1-2H3.
What are the key properties of 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide?
5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide has a molecular weight of 326.45 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106092523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).