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

C20H15ClN2O2S2 — CID 7938840

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O2S2/c21-15-7-11-17(12-8-15)27(24,25)23-16-9-5-14(6-10-16)13-20-22-18-3-1-2-4-19(18)26-20/h1-12,23H,13H2
InChIKeyHJRFHJZVOXWYBH-UHFFFAOYSA-N
MW414.94 g/mol
LogP5.34
Rot. Bonds5

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

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide (PubChem CID 7938840) has the molecular formula C20H15ClN2O2S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
PubChem CID7938840
Molecular FormulaC20H15ClN2O2S2
Molecular Weight414.94 g/mol
Exact Mass414.03
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O2S2/c21-15-7-11-17(12-8-15)27(24,25)23-16-9-5-14(6-10-16)13-20-22-18-3-1-2-4-19(18)26-20/h1-12,23H,13H2
InChIKeyHJRFHJZVOXWYBH-UHFFFAOYSA-N
XLogP5.34
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzenesulfonamide
CID 8004145
1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
CID 25040897
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide
CID 65031117
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzenesulfonamide
CID 112982611
N-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-chlorobenzenesulfonamide
CID 44898462
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide
CID 46392507
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(phenylsulfamoyl)benzamide
CID 26419057
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxamide
CID 31846671
4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide (CID 7938840) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide is O=S(=O)(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide?
The InChIKey is HJRFHJZVOXWYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S2/c21-15-7-11-17(12-8-15)27(24,25)23-16-9-5-14(6-10-16)13-20-22-18-3-1-2-4-19(18)26-20/h1-12,23H,13H2.
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 414.94 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 7938840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).