[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate

C22H24Cl2N4O4S2 — CID 87123360

IUPAC[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(NCCN1CCCCCC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1
InChIInChI=1S/C22H24Cl2N4O4S2/c23-16-6-5-7-17(24)20(16)34(30,31)32-15-8-9-18-19(14-15)33-22(26-18)27-21(29)25-10-13-28-11-3-1-2-4-12-28/h5-9,14H,1-4,10-13H2,(H2,25,26,27,29)
InChIKeyUCXAVBJTWCQVCM-UHFFFAOYSA-N
MW543.50 g/mol
LogP5.37
Rot. Bonds7

About [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate

[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate (PubChem CID 87123360) has the molecular formula C22H24Cl2N4O4S2 and a molecular weight of 543.50 g/mol. Its IUPAC name is [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
PubChem CID87123360
Molecular FormulaC22H24Cl2N4O4S2
Molecular Weight543.50 g/mol
Exact Mass542.06
IUPAC Name[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(NCCN1CCCCCC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1
InChIInChI=1S/C22H24Cl2N4O4S2/c23-16-6-5-7-17(24)20(16)34(30,31)32-15-8-9-18-19(14-15)33-22(26-18)27-21(29)25-10-13-28-11-3-1-2-4-12-28/h5-9,14H,1-4,10-13H2,(H2,25,26,27,29)
InChIKeyUCXAVBJTWCQVCM-UHFFFAOYSA-N
XLogP5.37
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123372
[2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 163775751
[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123409
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
CID 87522506
1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea
CID 87480518
1-[6-[1-(2,3-dichloro-6-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 87481443
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 87767268
1-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-piperazin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
CID 86646942
1-(2,3-dichlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
CID 4206727

Frequently Asked Questions

What is the IUPAC name of [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The IUPAC name of [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate (CID 87123360) is [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The canonical SMILES for [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate is O=C(NCCN1CCCCCC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1.
What is the InChIKey of [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The InChIKey is UCXAVBJTWCQVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S2/c23-16-6-5-7-17(24)20(16)34(30,31)32-15-8-9-18-19(14-15)33-22(26-18)27-21(29)25-10-13-28-11-3-1-2-4-12-28/h5-9,14H,1-4,10-13H2,(H2,25,26,27,29).
What are the key properties of [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate has a molecular weight of 543.50 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 87123360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).