4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide

C12H15N3O2S3 — CID 106053177

IUPAC4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
SMILESNCc1csc(S(=O)(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C12H15N3O2S3/c13-6-8-5-11(18-7-8)20(16,17)15-12-14-9-3-1-2-4-10(9)19-12/h5,7H,1-4,6,13H2,(H,14,15)
InChIKeyNBZDWWHZSKZXKN-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.34
Rot. Bonds4

About 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide

4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide (PubChem CID 106053177) has the molecular formula C12H15N3O2S3 and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
PubChem CID106053177
Molecular FormulaC12H15N3O2S3
Molecular Weight329.47 g/mol
Exact Mass329.03
IUPAC Name4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
SMILESNCc1csc(S(=O)(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C12H15N3O2S3/c13-6-8-5-11(18-7-8)20(16,17)15-12-14-9-3-1-2-4-10(9)19-12/h5,7H,1-4,6,13H2,(H,14,15)
InChIKeyNBZDWWHZSKZXKN-UHFFFAOYSA-N
XLogP2.34
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-3-sulfonamide
CID 106053148
5-(aminomethyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-3-sulfonamide
CID 106053168
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 3323683
4-(aminomethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)thiophene-2-sulfonamide
CID 106053658
4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 61073899
5-(aminomethyl)-2-bromo-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)furan-3-sulfonamide
CID 106053348
4-(aminomethyl)-N-(2,4,5-trifluorophenyl)thiophene-2-sulfonamide
CID 106056093
2,3,5,6-tetramethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201617
3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201612
5-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80731451
2,3,4,5,6-pentamethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201616
2-(aminomethyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 119700463

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide (CID 106053177) is 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide is NCc1csc(S(=O)(=O)Nc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
The InChIKey is NBZDWWHZSKZXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S3/c13-6-8-5-11(18-7-8)20(16,17)15-12-14-9-3-1-2-4-10(9)19-12/h5,7H,1-4,6,13H2,(H,14,15).
What are the key properties of 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide?
4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide has a molecular weight of 329.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 106053177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).