4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide

C21H20ClN3O3S2 — CID 71736681

IUPAC4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2nc(C(=O)N3CCCC3)sc2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C21H20ClN3O3S2/c1-13-12-15(6-9-17(13)22)18-19(14-4-7-16(8-5-14)30(23,27)28)29-20(24-18)21(26)25-10-2-3-11-25/h4-9,12H,2-3,10-11H2,1H3,(H2,23,27,28)
InChIKeyQHFAVPQTOJLULP-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.32
Rot. Bonds4

About 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide

4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 71736681) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID71736681
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC Name4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCc1cc(-c2nc(C(=O)N3CCCC3)sc2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl
InChIInChI=1S/C21H20ClN3O3S2/c1-13-12-15(6-9-17(13)22)18-19(14-4-7-16(8-5-14)30(23,27)28)29-20(24-18)21(26)25-10-2-3-11-25/h4-9,12H,2-3,10-11H2,1H3,(H2,23,27,28)
InChIKeyQHFAVPQTOJLULP-UHFFFAOYSA-N
XLogP4.32
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 71736681) is 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide is Cc1cc(-c2nc(C(=O)N3CCCC3)sc2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl.
What is the InChIKey of 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is QHFAVPQTOJLULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c1-13-12-15(6-9-17(13)22)18-19(14-4-7-16(8-5-14)30(23,27)28)29-20(24-18)21(26)25-10-2-3-11-25/h4-9,12H,2-3,10-11H2,1H3,(H2,23,27,28).
What are the key properties of 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide?
4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 462.00 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-methylphenyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 71736681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).