1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide

C13H23N3O2S2 — CID 106053152

IUPAC1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide
SMILESCC(C)NCC(C)S(=O)(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H23N3O2S2/c1-9(2)14-8-10(3)20(17,18)16-13-15-11-6-4-5-7-12(11)19-13/h9-10,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyHNEORSXOQVUPBJ-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.15
Rot. Bonds6

About 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide

1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide (PubChem CID 106053152) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide
PubChem CID106053152
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide
SMILESCC(C)NCC(C)S(=O)(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H23N3O2S2/c1-9(2)14-8-10(3)20(17,18)16-13-15-11-6-4-5-7-12(11)19-13/h9-10,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyHNEORSXOQVUPBJ-UHFFFAOYSA-N
XLogP2.15
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide?
The IUPAC name of 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide (CID 106053152) is 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide.
What is the SMILES notation for 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide?
The canonical SMILES for 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide is CC(C)NCC(C)S(=O)(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide?
The InChIKey is HNEORSXOQVUPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-9(2)14-8-10(3)20(17,18)16-13-15-11-6-4-5-7-12(11)19-13/h9-10,14H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide?
1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide has a molecular weight of 317.48 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 106053152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).