N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride

C21H25Cl2N3O2S2 — CID 20527297

IUPACN-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
SMILESCCCCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccccc3)n2C)ccc1Cl.Cl
InChIInChI=1S/C21H24ClN3O2S2.ClH/c1-4-5-13-24(2)29(26,27)20-14-16(11-12-18(20)22)19-15-28-21(25(19)3)23-17-9-7-6-8-10-17;/h6-12,14-15H,4-5,13H2,1-3H3;1H/b23-21-;
InChIKeyZBCIIVYYHTUCMX-VZXGSGAOSA-N
MW486.49 g/mol
LogP5.48
Rot. Bonds7

About N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride

N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride (PubChem CID 20527297) has the molecular formula C21H25Cl2N3O2S2 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
PubChem CID20527297
Molecular FormulaC21H25Cl2N3O2S2
Molecular Weight486.49 g/mol
Exact Mass485.08
IUPAC NameN-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
SMILESCCCCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccccc3)n2C)ccc1Cl.Cl
InChIInChI=1S/C21H24ClN3O2S2.ClH/c1-4-5-13-24(2)29(26,27)20-14-16(11-12-18(20)22)19-15-28-21(25(19)3)23-17-9-7-6-8-10-17;/h6-12,14-15H,4-5,13H2,1-3H3;1H/b23-21-;
InChIKeyZBCIIVYYHTUCMX-VZXGSGAOSA-N
XLogP5.48
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-Chlorophenyl)-3-cyclohexyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185235
4-[[3-Cyclohexyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185238
4-[[4-(4-Chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 145989219
EMAC10101d
CID 155817800
4-[(3-Ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzenesulfonamide
CID 156012110
4-[[4-(4-Chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 156012141
(2Z)-N-(3,4-Dichlorophenyl)-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)phenyl]-2,3-dihydro-1,3-thiazol-2-imine
CID 4363432
Metibride
CID 3047726
4-[[3-Benzyl-5-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonyl chloride
CID 73357088
4-[[5-(4-Chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]benzenesulfonyl chloride
CID 73357089
N-(4-(4-Chlorophenyl)-3-pentyl-1,3-thiazol-2(3H)-ylidene)aniline
CID 3502339
(z)-4-(3-Ethyl-4-(2-chlorophenyl)thiazol-2(3h)-ylideneamino)benzenesulfonic acid
CID 44621322

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride (CID 20527297) is N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride is CCCCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccccc3)n2C)ccc1Cl.Cl.
What is the InChIKey of N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride?
The InChIKey is ZBCIIVYYHTUCMX-VZXGSGAOSA-N. The full InChI is InChI=1S/C21H24ClN3O2S2.ClH/c1-4-5-13-24(2)29(26,27)20-14-16(11-12-18(20)22)19-15-28-21(25(19)3)23-17-9-7-6-8-10-17;/h6-12,14-15H,4-5,13H2,1-3H3;1H/b23-21-;.
What are the key properties of N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride?
N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride has a molecular weight of 486.49 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 20527297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).