2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H19N5O2S2 — CID 91251459

IUPAC2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(N(c2ccc(S(=O)(=O)Nc3nccs3)c(C)c2)c2ccn[nH]2)c1
InChIInChI=1S/C20H19N5O2S2/c1-14-4-3-5-16(12-14)25(19-8-9-22-23-19)17-6-7-18(15(2)13-17)29(26,27)24-20-21-10-11-28-20/h3-13H,1-2H3,(H,21,24)(H,22,23)
InChIKeyBKZRJZIOAGBSDL-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.75
Rot. Bonds6

About 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 91251459) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID91251459
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Name2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(N(c2ccc(S(=O)(=O)Nc3nccs3)c(C)c2)c2ccn[nH]2)c1
InChIInChI=1S/C20H19N5O2S2/c1-14-4-3-5-16(12-14)25(19-8-9-22-23-19)17-6-7-18(15(2)13-17)29(26,27)24-20-21-10-11-28-20/h3-13H,1-2H3,(H,21,24)(H,22,23)
InChIKeyBKZRJZIOAGBSDL-UHFFFAOYSA-N
XLogP4.75
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 91251459) is 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cccc(N(c2ccc(S(=O)(=O)Nc3nccs3)c(C)c2)c2ccn[nH]2)c1.
What is the InChIKey of 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is BKZRJZIOAGBSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-14-4-3-5-16(12-14)25(19-8-9-22-23-19)17-6-7-18(15(2)13-17)29(26,27)24-20-21-10-11-28-20/h3-13H,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 425.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 91251459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).