4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide

C25H33Cl3N2O4S2 — CID 54177211

IUPAC4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide
SMILESCC(CCCCN1CCCC[C@@H]1CS(C)(=O)=O)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H33Cl3N2O4S2/c1-19(7-3-5-15-29-16-6-4-8-22(29)18-35(2,31)32)30(25-17-21(27)11-14-24(25)28)36(33,34)23-12-9-20(26)10-13-23/h9-14,17,19,22H,3-8,15-16,18H2,1-2H3/t19?,22-/m1/s1
InChIKeyOZFXHSDAGRWHOO-AVKWCDSFSA-N
MW596.04 g/mol
LogP6.30
Rot. Bonds11

About 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide

4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide (PubChem CID 54177211) has the molecular formula C25H33Cl3N2O4S2 and a molecular weight of 596.04 g/mol. Its IUPAC name is 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide
PubChem CID54177211
Molecular FormulaC25H33Cl3N2O4S2
Molecular Weight596.04 g/mol
Exact Mass594.09
IUPAC Name4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide
SMILESCC(CCCCN1CCCC[C@@H]1CS(C)(=O)=O)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H33Cl3N2O4S2/c1-19(7-3-5-15-29-16-6-4-8-22(29)18-35(2,31)32)30(25-17-21(27)11-14-24(25)28)36(33,34)23-12-9-20(26)10-13-23/h9-14,17,19,22H,3-8,15-16,18H2,1-2H3/t19?,22-/m1/s1
InChIKeyOZFXHSDAGRWHOO-AVKWCDSFSA-N
XLogP6.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.04
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid
CID 23401698
methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate
CID 23401667
N-[5-(azetidin-1-ylsulfonyl)pentan-2-yl]-4-chloro-N-(2,5-dichlorophenyl)benzenesulfonamide
CID 22275403
4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
3-[4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-5-carboxylic acid
CID 22275764
2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22275206
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide
CID 23401680
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid
CID 23401665
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
CID 43898491
(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid
CID 87986762

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide (CID 54177211) is 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide is CC(CCCCN1CCCC[C@@H]1CS(C)(=O)=O)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide?
The InChIKey is OZFXHSDAGRWHOO-AVKWCDSFSA-N. The full InChI is InChI=1S/C25H33Cl3N2O4S2/c1-19(7-3-5-15-29-16-6-4-8-22(29)18-35(2,31)32)30(25-17-21(27)11-14-24(25)28)36(33,34)23-12-9-20(26)10-13-23/h9-14,17,19,22H,3-8,15-16,18H2,1-2H3/t19?,22-/m1/s1.
What are the key properties of 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide?
4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide has a molecular weight of 596.04 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide is sourced from PubChem (CID 54177211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).