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

C13H22N2O2S3 — CID 106084327

IUPAC5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)NC2CCSCC2)cs1
InChIInChI=1S/C13H22N2O2S3/c1-10(2)14-8-12-7-13(9-19-12)20(16,17)15-11-3-5-18-6-4-11/h7,9-11,14-15H,3-6,8H2,1-2H3
InChIKeySYGWZIDMUBITGZ-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.42
Rot. Bonds6

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

5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide (PubChem CID 106084327) has the molecular formula C13H22N2O2S3 and a molecular weight of 334.53 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
PubChem CID106084327
Molecular FormulaC13H22N2O2S3
Molecular Weight334.53 g/mol
Exact Mass334.08
IUPAC Name5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
SMILESCC(C)NCc1cc(S(=O)(=O)NC2CCSCC2)cs1
InChIInChI=1S/C13H22N2O2S3/c1-10(2)14-8-12-7-13(9-19-12)20(16,17)15-11-3-5-18-6-4-11/h7,9-11,14-15H,3-6,8H2,1-2H3
InChIKeySYGWZIDMUBITGZ-UHFFFAOYSA-N
XLogP2.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(cyclopropylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
CID 106084390
N-(2-methyloxan-4-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106093881
N-(2-methyloxolan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106076143
N-(cyclobutylmethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106024368
2-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide
CID 106084380
N-[2-(dimethylamino)propyl]-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106017154
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
5-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106086267
N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 114141304
5-(methylaminomethyl)-N-(thian-4-ylmethyl)thiophene-3-sulfonamide
CID 106078542
N-[2-[methyl(propan-2-yl)amino]ethyl]-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106055579

Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide?
The IUPAC name of 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide (CID 106084327) is 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide is CC(C)NCc1cc(S(=O)(=O)NC2CCSCC2)cs1.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide?
The InChIKey is SYGWZIDMUBITGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S3/c1-10(2)14-8-12-7-13(9-19-12)20(16,17)15-11-3-5-18-6-4-11/h7,9-11,14-15H,3-6,8H2,1-2H3.
What are the key properties of 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide?
5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide has a molecular weight of 334.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(propan-2-ylamino)methyl]-N-(thian-4-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 106084327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).