2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide

C17H16ClN3O4S2 — CID 71852001

IUPAC2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(NS(=O)(=O)c2ccc3nc(Cl)sc3c2)cc1
InChIInChI=1S/C17H16ClN3O4S2/c1-21(2)16(22)10-25-12-5-3-11(4-6-12)20-27(23,24)13-7-8-14-15(9-13)26-17(18)19-14/h3-9,20H,10H2,1-2H3
InChIKeyCUDYXISUJUPIKU-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide

2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide (PubChem CID 71852001) has the molecular formula C17H16ClN3O4S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide
PubChem CID71852001
Molecular FormulaC17H16ClN3O4S2
Molecular Weight425.92 g/mol
Exact Mass425.03
IUPAC Name2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(NS(=O)(=O)c2ccc3nc(Cl)sc3c2)cc1
InChIInChI=1S/C17H16ClN3O4S2/c1-21(2)16(22)10-25-12-5-3-11(4-6-12)20-27(23,24)13-7-8-14-15(9-13)26-17(18)19-14/h3-9,20H,10H2,1-2H3
InChIKeyCUDYXISUJUPIKU-UHFFFAOYSA-N
XLogP3.22
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide (CID 71852001) is 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(NS(=O)(=O)c2ccc3nc(Cl)sc3c2)cc1.
What is the InChIKey of 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide?
The InChIKey is CUDYXISUJUPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S2/c1-21(2)16(22)10-25-12-5-3-11(4-6-12)20-27(23,24)13-7-8-14-15(9-13)26-17(18)19-14/h3-9,20H,10H2,1-2H3.
What are the key properties of 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide?
2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide has a molecular weight of 425.92 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 71852001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).