2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride

C21H35Cl2N3O3S2 — CID 22760537

IUPAC2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride
SMILESCCCCCC/N=C1\SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1CCCCCC.Cl
InChIInChI=1S/C21H34ClN3O3S2.ClH/c1-3-5-7-9-13-24-20-25(14-10-8-6-4-2)21(26,16-29-20)17-11-12-18(22)19(15-17)30(23,27)28;/h11-12,15,26H,3-10,13-14,16H2,1-2H3,(H2,23,27,28);1H/b24-20-;
InChIKeyVEYGQMKAAZZNCI-RKEQJQHUSA-N
MW512.57 g/mol
LogP5.12
Rot. Bonds12

About 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride

2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride (PubChem CID 22760537) has the molecular formula C21H35Cl2N3O3S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride
PubChem CID22760537
Molecular FormulaC21H35Cl2N3O3S2
Molecular Weight512.57 g/mol
Exact Mass511.15
IUPAC Name2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride
SMILESCCCCCC/N=C1\SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1CCCCCC.Cl
InChIInChI=1S/C21H34ClN3O3S2.ClH/c1-3-5-7-9-13-24-20-25(14-10-8-6-4-2)21(26,16-29-20)17-11-12-18(22)19(15-17)30(23,27)28;/h11-12,15,26H,3-10,13-14,16H2,1-2H3,(H2,23,27,28);1H/b24-20-;
InChIKeyVEYGQMKAAZZNCI-RKEQJQHUSA-N
XLogP5.12
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride (CID 22760537) is 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride is CCCCCC/N=C1\SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1CCCCCC.Cl.
What is the InChIKey of 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride?
The InChIKey is VEYGQMKAAZZNCI-RKEQJQHUSA-N. The full InChI is InChI=1S/C21H34ClN3O3S2.ClH/c1-3-5-7-9-13-24-20-25(14-10-8-6-4-2)21(26,16-29-20)17-11-12-18(22)19(15-17)30(23,27)28;/h11-12,15,26H,3-10,13-14,16H2,1-2H3,(H2,23,27,28);1H/b24-20-;.
What are the key properties of 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride?
2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride has a molecular weight of 512.57 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-hexyl-2-hexylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 22760537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).