N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide

C19H13ClN2O2S2 — CID 1255601

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN2O2S2/c20-14-8-10-16(11-9-14)26(23,24)22-15-5-3-4-13(12-15)19-21-17-6-1-2-7-18(17)25-19/h1-12,22H
InChIKeyAOZLXUGICVBUAE-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.42
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide (PubChem CID 1255601) has the molecular formula C19H13ClN2O2S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
PubChem CID1255601
Molecular FormulaC19H13ClN2O2S2
Molecular Weight400.91 g/mol
Exact Mass400.01
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN2O2S2/c20-14-8-10-16(11-9-14)26(23,24)22-15-5-3-4-13(12-15)19-21-17-6-1-2-7-18(17)25-19/h1-12,22H
InChIKeyAOZLXUGICVBUAE-UHFFFAOYSA-N
XLogP5.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55434379
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 8517003
N-[4-(1,3-benzothiazol-2-yl)-1,2-oxazol-5-yl]-4-(4-chlorophenyl)benzenesulfonamide
CID 45273120
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
CID 7938840
4-fluoro-N-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 16825197
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 155943148
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide
CID 45269720
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121041109
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide
CID 46392507
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 34313277

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide (CID 1255601) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide?
The InChIKey is AOZLXUGICVBUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2S2/c20-14-8-10-16(11-9-14)26(23,24)22-15-5-3-4-13(12-15)19-21-17-6-1-2-7-18(17)25-19/h1-12,22H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 400.91 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 1255601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).