4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide

C21H25Cl3N2O4S3 — CID 23401680

IUPAC4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide
SMILESC[C@H](CCCS(=O)(=O)N1CCSCC1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25Cl3N2O4S3/c1-16(3-2-14-32(27,28)25-10-12-31-13-11-25)26(21-15-18(23)6-9-20(21)24)33(29,30)19-7-4-17(22)5-8-19/h4-9,15-16H,2-3,10-14H2,1H3/t16-/m1/s1
InChIKeyOGTCASXNYSJOMS-MRXNPFEDSA-N
MW572.00 g/mol
LogP5.39
Rot. Bonds9

About 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide

4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide (PubChem CID 23401680) has the molecular formula C21H25Cl3N2O4S3 and a molecular weight of 572.00 g/mol. Its IUPAC name is 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide
PubChem CID23401680
Molecular FormulaC21H25Cl3N2O4S3
Molecular Weight572.00 g/mol
Exact Mass570.00
IUPAC Name4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide
SMILESC[C@H](CCCS(=O)(=O)N1CCSCC1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25Cl3N2O4S3/c1-16(3-2-14-32(27,28)25-10-12-31-13-11-25)26(21-15-18(23)6-9-20(21)24)33(29,30)19-7-4-17(22)5-8-19/h4-9,15-16H,2-3,10-14H2,1H3/t16-/m1/s1
InChIKeyOGTCASXNYSJOMS-MRXNPFEDSA-N
XLogP5.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.00
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
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
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid
CID 23401665
3-[4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-5-carboxylic acid
CID 22275764
4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide
CID 54177211
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971
(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid
CID 87986762
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-3-sulfanylhexanoic acid
CID 87985860

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide (CID 23401680) is 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide is C[C@H](CCCS(=O)(=O)N1CCSCC1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide?
The InChIKey is OGTCASXNYSJOMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25Cl3N2O4S3/c1-16(3-2-14-32(27,28)25-10-12-31-13-11-25)26(21-15-18(23)6-9-20(21)24)33(29,30)19-7-4-17(22)5-8-19/h4-9,15-16H,2-3,10-14H2,1H3/t16-/m1/s1.
What are the key properties of 4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide?
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide has a molecular weight of 572.00 g/mol, XLogP of 5.39, 9 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-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 23401680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).