2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C22H22ClN3O4S2 — CID 2474440

IUPAC2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCN(c1ccc(OCC(=O)Nc2nc3c(s2)CCCC3)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O4S2/c1-26(32(28,29)18-12-6-15(23)7-13-18)16-8-10-17(11-9-16)30-14-21(27)25-22-24-19-4-2-3-5-20(19)31-22/h6-13H,2-5,14H2,1H3,(H,24,25,27)
InChIKeyNUXWIMSWZOMYOT-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.52
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2474440) has the molecular formula C22H22ClN3O4S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID2474440
Molecular FormulaC22H22ClN3O4S2
Molecular Weight492.02 g/mol
Exact Mass491.07
IUPAC Name2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCN(c1ccc(OCC(=O)Nc2nc3c(s2)CCCC3)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O4S2/c1-26(32(28,29)18-12-6-15(23)7-13-18)16-8-10-17(11-9-16)30-14-21(27)25-22-24-19-4-2-3-5-20(19)31-22/h6-13H,2-5,14H2,1H3,(H,24,25,27)
InChIKeyNUXWIMSWZOMYOT-UHFFFAOYSA-N
XLogP4.52
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2467163
2-(4-ethoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3298902
2-(4-tert-butylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17011876
4-[methyl(phenyl)sulfamoyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16605132
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3526342
N-(3-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 2332931
N-[5-(benzenesulfonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-chlorophenoxy)acetamide
CID 20975120
N-benzyl-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 42989070
3-[(4-chlorophenyl)sulfonylamino]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24611804
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 112775706
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 5059176
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2335887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 2474440) is 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CN(c1ccc(OCC(=O)Nc2nc3c(s2)CCCC3)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NUXWIMSWZOMYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S2/c1-26(32(28,29)18-12-6-15(23)7-13-18)16-8-10-17(11-9-16)30-14-21(27)25-22-24-19-4-2-3-5-20(19)31-22/h6-13H,2-5,14H2,1H3,(H,24,25,27).
What are the key properties of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 492.02 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2474440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).