N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide

C22H18ClN3O3S2 — CID 2489345

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C22H18ClN3O3S2/c1-26(2)31(28,29)20-13-14(11-12-16(20)23)21(27)24-17-8-4-3-7-15(17)22-25-18-9-5-6-10-19(18)30-22/h3-13H,1-2H3,(H,24,27)
InChIKeyHGWLQASFENXQFT-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.12
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide (PubChem CID 2489345) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
PubChem CID2489345
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C22H18ClN3O3S2/c1-26(2)31(28,29)20-13-14(11-12-16(20)23)21(27)24-17-8-4-3-7-15(17)22-25-18-9-5-6-10-19(18)30-22/h3-13H,1-2H3,(H,24,27)
InChIKeyHGWLQASFENXQFT-UHFFFAOYSA-N
XLogP5.12
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4101217
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 16831200
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 26181544
4-chloro-N-[2-(dimethylsulfamoyl)phenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 55983949
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 26181584
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide (CID 2489345) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)ccc1Cl.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide?
The InChIKey is HGWLQASFENXQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-26(2)31(28,29)20-13-14(11-12-16(20)23)21(27)24-17-8-4-3-7-15(17)22-25-18-9-5-6-10-19(18)30-22/h3-13H,1-2H3,(H,24,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide has a molecular weight of 471.99 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 2489345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).