4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide

C24H20ClN3O3S2 — CID 11397873

IUPAC4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(Nc2cccc(CNS(=O)(=O)c3ccc(Cl)cc3)c2)s1
InChIInChI=1S/C24H20ClN3O3S2/c1-16-5-2-3-8-21(16)23(29)22-15-26-24(32-22)28-19-7-4-6-17(13-19)14-27-33(30,31)20-11-9-18(25)10-12-20/h2-13,15,27H,14H2,1H3,(H,26,28)
InChIKeyNNRDFPOGUCWEID-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.56
Rot. Bonds8

About 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide

4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide (PubChem CID 11397873) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
PubChem CID11397873
Molecular FormulaC24H20ClN3O3S2
Molecular Weight498.03 g/mol
Exact Mass497.06
IUPAC Name4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(Nc2cccc(CNS(=O)(=O)c3ccc(Cl)cc3)c2)s1
InChIInChI=1S/C24H20ClN3O3S2/c1-16-5-2-3-8-21(16)23(29)22-15-26-24(32-22)28-19-7-4-6-17(13-19)14-27-33(30,31)20-11-9-18(25)10-12-20/h2-13,15,27H,14H2,1H3,(H,26,28)
InChIKeyNNRDFPOGUCWEID-UHFFFAOYSA-N
XLogP5.56
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-fluoro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 175246075
[2-[3-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;5-chlorothiophene-2-sulfonic acid
CID 174498850
2-fluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 11431608
[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;2,4-difluoro-N-[[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 87855220
[2-[4-(aminomethyl)anilino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzamide
CID 87854282
2-chloro-N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 11753209
(2,6-dichlorophenyl)-[2-(3-methylanilino)-1,3-thiazol-5-yl]methanone
CID 142932234
N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide
CID 90709866
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 23442548
5-chloro-2-methoxy-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442567
[2-(ethylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone;propan-1-amine;hydrochloride
CID 142276499
5-fluoro-2-methyl-N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]benzenesulfonamide
CID 23442503

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide (CID 11397873) is 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(Nc2cccc(CNS(=O)(=O)c3ccc(Cl)cc3)c2)s1.
What is the InChIKey of 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
The InChIKey is NNRDFPOGUCWEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-16-5-2-3-8-21(16)23(29)22-15-26-24(32-22)28-19-7-4-6-17(13-19)14-27-33(30,31)20-11-9-18(25)10-12-20/h2-13,15,27H,14H2,1H3,(H,26,28).
What are the key properties of 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide?
4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide has a molecular weight of 498.03 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11397873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).