4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride

C21H21ClN4O3S2 — CID 12004568

IUPAC4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
SMILESCc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)c(C)c4)cs3)cc2)no1.Cl
InChIInChI=1S/C21H20N4O3S2.ClH/c1-13-4-5-16(10-14(13)2)19-12-29-21(23-19)22-17-6-8-18(9-7-17)30(26,27)25-20-11-15(3)28-24-20;/h4-12H,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyZXZIHEMLRVVVBR-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.69
Rot. Bonds6

About 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride

4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride (PubChem CID 12004568) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
PubChem CID12004568
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
SMILESCc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)c(C)c4)cs3)cc2)no1.Cl
InChIInChI=1S/C21H20N4O3S2.ClH/c1-13-4-5-16(10-14(13)2)19-12-29-21(23-19)22-17-6-8-18(9-7-17)30(26,27)25-20-11-15(3)28-24-20;/h4-12H,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyZXZIHEMLRVVVBR-UHFFFAOYSA-N
XLogP5.69
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride (CID 12004568) is 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride is Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)c(C)c4)cs3)cc2)no1.Cl.
What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The InChIKey is ZXZIHEMLRVVVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2.ClH/c1-13-4-5-16(10-14(13)2)19-12-29-21(23-19)22-17-6-8-18(9-7-17)30(26,27)25-20-11-15(3)28-24-20;/h4-12H,1-3H3,(H,22,23)(H,24,25);1H.
What are the key properties of 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride has a molecular weight of 477.01 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 12004568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).