4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide

C24H25Cl2NO3S2 — CID 22275146

IUPAC4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide
SMILESCC(CCCSc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2NO3S2/c1-18(6-5-15-31-22-7-3-2-4-8-22)27(24-16-21(26)10-9-19(24)17-28)32(29,30)23-13-11-20(25)12-14-23/h2-4,7-14,16,18,28H,5-6,15,17H2,1H3
InChIKeyVOAQADHIBWXDBE-UHFFFAOYSA-N
MW510.51 g/mol
LogP6.64
Rot. Bonds10

About 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide (PubChem CID 22275146) has the molecular formula C24H25Cl2NO3S2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide
PubChem CID22275146
Molecular FormulaC24H25Cl2NO3S2
Molecular Weight510.51 g/mol
Exact Mass509.07
IUPAC Name4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide
SMILESCC(CCCSc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2NO3S2/c1-18(6-5-15-31-22-7-3-2-4-8-22)27(24-16-21(26)10-9-19(24)17-28)32(29,30)23-13-11-20(25)12-14-23/h2-4,7-14,16,18,28H,5-6,15,17H2,1H3
InChIKeyVOAQADHIBWXDBE-UHFFFAOYSA-N
XLogP6.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide
CID 54169080
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid
CID 87986762
N-[5-(azetidin-1-ylsulfonyl)pentan-2-yl]-4-chloro-N-(2,5-dichlorophenyl)benzenesulfonamide
CID 22275403
(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-3-sulfanylhexanoic acid
CID 87985860
3-[4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-5-carboxylic acid
CID 22275764
N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22275969

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide (CID 22275146) is 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide is CC(CCCSc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide?
The InChIKey is VOAQADHIBWXDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO3S2/c1-18(6-5-15-31-22-7-3-2-4-8-22)27(24-16-21(26)10-9-19(24)17-28)32(29,30)23-13-11-20(25)12-14-23/h2-4,7-14,16,18,28H,5-6,15,17H2,1H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide has a molecular weight of 510.51 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(hydroxymethyl)phenyl]-N-(5-phenylsulfanylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 22275146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).