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

C22H16ClN3O5S2 — CID 87765021

IUPAC2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(N(C(=O)c2ccccc2Cl)c2nc3ccc(N=S(=O)=O)cc3s2)cc1OC
InChIInChI=1S/C22H16ClN3O5S2/c1-30-18-10-8-14(12-19(18)31-2)26(21(27)15-5-3-4-6-16(15)23)22-24-17-9-7-13(25-33(28)29)11-20(17)32-22/h3-12H,1-2H3
InChIKeyWMSUWPKZNYXIBL-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.64
Rot. Bonds6

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

2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 87765021) has the molecular formula C22H16ClN3O5S2 and a molecular weight of 501.97 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide
PubChem CID87765021
Molecular FormulaC22H16ClN3O5S2
Molecular Weight501.97 g/mol
Exact Mass501.02
IUPAC Name2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(N(C(=O)c2ccccc2Cl)c2nc3ccc(N=S(=O)=O)cc3s2)cc1OC
InChIInChI=1S/C22H16ClN3O5S2/c1-30-18-10-8-14(12-19(18)31-2)26(21(27)15-5-3-4-6-16(15)23)22-24-17-9-7-13(25-33(28)29)11-20(17)32-22/h3-12H,1-2H3
InChIKeyWMSUWPKZNYXIBL-UHFFFAOYSA-N
XLogP5.64
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 11465553
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-methoxyphenyl)benzamide
CID 11280885
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(3,4-diethoxyphenyl)benzamide
CID 11419624
N-(1,3-benzothiazol-2-yl)-N-(3,4-dimethoxyphenyl)-2,4-bis(trifluoromethyl)benzamide
CID 11364492
[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate
CID 69287922
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
CID 157050743
2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 11214655
2-[(2-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511226
2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995614
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712
N-benzyl-3,4-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 8670835
2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
CID 7507623

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide (CID 87765021) is 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide is COc1ccc(N(C(=O)c2ccccc2Cl)c2nc3ccc(N=S(=O)=O)cc3s2)cc1OC.
What is the InChIKey of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is WMSUWPKZNYXIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5S2/c1-30-18-10-8-14(12-19(18)31-2)26(21(27)15-5-3-4-6-16(15)23)22-24-17-9-7-13(25-33(28)29)11-20(17)32-22/h3-12H,1-2H3.
What are the key properties of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide?
2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 501.97 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 87765021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).