(1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

C16H21N3O2S2 — CID 95729943

IUPAC(1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
SMILESC[C@H](NS(=O)(=O)NCc1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H21N3O2S2/c1-12(16-18-14-9-5-6-10-15(14)22-16)19-23(20,21)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,17,19H,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyZFMVPVNMLUFUIT-LBPRGKRZSA-N
MW351.50 g/mol
LogP2.71
Rot. Bonds6

About (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

(1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine (PubChem CID 95729943) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
PubChem CID95729943
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name(1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
SMILESC[C@H](NS(=O)(=O)NCc1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H21N3O2S2/c1-12(16-18-14-9-5-6-10-15(14)22-16)19-23(20,21)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,17,19H,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyZFMVPVNMLUFUIT-LBPRGKRZSA-N
XLogP2.71
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The IUPAC name of (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine (CID 95729943) is (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The canonical SMILES for (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine is C[C@H](NS(=O)(=O)NCc1ccccc1)c1nc2c(s1)CCCC2.
What is the InChIKey of (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The InChIKey is ZFMVPVNMLUFUIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-12(16-18-14-9-5-6-10-15(14)22-16)19-23(20,21)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,17,19H,5-6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
(1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine has a molecular weight of 351.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine is sourced from PubChem (CID 95729943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).