4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide

C22H23ClN4O3S2 — CID 118433696

IUPAC4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESC[C@@H]1CN(C(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(S(N)(=O)=O)cc3)s2)CCN1C
InChIInChI=1S/C22H23ClN4O3S2/c1-14-13-27(12-11-26(14)2)22(28)21-25-19(15-3-7-17(23)8-4-15)20(31-21)16-5-9-18(10-6-16)32(24,29)30/h3-10,14H,11-13H2,1-2H3,(H2,24,29,30)/t14-/m1/s1
InChIKeyAQEIATKGDMRYRX-CQSZACIVSA-N
MW491.04 g/mol
LogP3.55
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide

4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 118433696) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID118433696
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC Name4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESC[C@@H]1CN(C(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(S(N)(=O)=O)cc3)s2)CCN1C
InChIInChI=1S/C22H23ClN4O3S2/c1-14-13-27(12-11-26(14)2)22(28)21-25-19(15-3-7-17(23)8-4-15)20(31-21)16-5-9-18(10-6-16)32(24,29)30/h3-10,14H,11-13H2,1-2H3,(H2,24,29,30)/t14-/m1/s1
InChIKeyAQEIATKGDMRYRX-CQSZACIVSA-N
XLogP3.55
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide (CID 118433696) is 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide is C[C@@H]1CN(C(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(S(N)(=O)=O)cc3)s2)CCN1C.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is AQEIATKGDMRYRX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-14-13-27(12-11-26(14)2)22(28)21-25-19(15-3-7-17(23)8-4-15)20(31-21)16-5-9-18(10-6-16)32(24,29)30/h3-10,14H,11-13H2,1-2H3,(H2,24,29,30)/t14-/m1/s1.
What are the key properties of 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 491.04 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118433696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).