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

C19H16ClN5O2S2 — CID 123142436

IUPAC2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(N(c2ccc(S(=O)(=O)Nc3nccs3)c(Cl)c2)c2ccn[nH]2)c1
InChIInChI=1S/C19H16ClN5O2S2/c1-13-3-2-4-14(11-13)25(18-7-8-22-23-18)15-5-6-17(16(20)12-15)29(26,27)24-19-21-9-10-28-19/h2-12H,1H3,(H,21,24)(H,22,23)
InChIKeyNUWYQJHFABNWQF-UHFFFAOYSA-N
MW445.96 g/mol
LogP5.10
Rot. Bonds6

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

2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 123142436) has the molecular formula C19H16ClN5O2S2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID123142436
Molecular FormulaC19H16ClN5O2S2
Molecular Weight445.96 g/mol
Exact Mass445.04
IUPAC Name2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(N(c2ccc(S(=O)(=O)Nc3nccs3)c(Cl)c2)c2ccn[nH]2)c1
InChIInChI=1S/C19H16ClN5O2S2/c1-13-3-2-4-14(11-13)25(18-7-8-22-23-18)15-5-6-17(16(20)12-15)29(26,27)24-19-21-9-10-28-19/h2-12H,1H3,(H,21,24)(H,22,23)
InChIKeyNUWYQJHFABNWQF-UHFFFAOYSA-N
XLogP5.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.96
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 123142436) is 2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-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(Cl)c2)c2ccn[nH]2)c1.
What is the InChIKey of 2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is NUWYQJHFABNWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S2/c1-13-3-2-4-14(11-13)25(18-7-8-22-23-18)15-5-6-17(16(20)12-15)29(26,27)24-19-21-9-10-28-19/h2-12H,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 445.96 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-methyl-N-(1H-pyrazol-5-yl)anilino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 123142436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).