N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide

C18H20N2O2S2 — CID 142887468

IUPACN-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide
SMILESCc1nc2cc(NS(=O)(=O)C3=CCC=C(C(C)C)C=C3)ccc2s1
InChIInChI=1S/C18H20N2O2S2/c1-12(2)14-5-4-6-16(9-7-14)24(21,22)20-15-8-10-18-17(11-15)19-13(3)23-18/h5-12,20H,4H2,1-3H3
InChIKeyKEMFWZCDFUPJHL-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.77
Rot. Bonds4

About N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide

N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide (PubChem CID 142887468) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide
PubChem CID142887468
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC NameN-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide
SMILESCc1nc2cc(NS(=O)(=O)C3=CCC=C(C(C)C)C=C3)ccc2s1
InChIInChI=1S/C18H20N2O2S2/c1-12(2)14-5-4-6-16(9-7-14)24(21,22)20-15-8-10-18-17(11-15)19-13(3)23-18/h5-12,20H,4H2,1-3H3
InChIKeyKEMFWZCDFUPJHL-UHFFFAOYSA-N
XLogP4.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide (CID 142887468) is N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide is Cc1nc2cc(NS(=O)(=O)C3=CCC=C(C(C)C)C=C3)ccc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide?
The InChIKey is KEMFWZCDFUPJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-12(2)14-5-4-6-16(9-7-14)24(21,22)20-15-8-10-18-17(11-15)19-13(3)23-18/h5-12,20H,4H2,1-3H3.
What are the key properties of N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide?
N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide has a molecular weight of 360.50 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide is sourced from PubChem (CID 142887468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).