2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

C21H23Cl3N2O5S — CID 22275206

IUPAC2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(COC(=O)N1CCCC1CO)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl3N2O5S/c1-14(13-31-21(28)25-10-2-3-17(25)12-27)26(20-11-16(23)6-9-19(20)24)32(29,30)18-7-4-15(22)5-8-18/h4-9,11,14,17,27H,2-3,10,12-13H2,1H3
InChIKeyCHKJZPBTHLMZAM-UHFFFAOYSA-N
MW521.85 g/mol
LogP4.82
Rot. Bonds7

About 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 22275206) has the molecular formula C21H23Cl3N2O5S and a molecular weight of 521.85 g/mol. Its IUPAC name is 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID22275206
Molecular FormulaC21H23Cl3N2O5S
Molecular Weight521.85 g/mol
Exact Mass520.04
IUPAC Name2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(COC(=O)N1CCCC1CO)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl3N2O5S/c1-14(13-31-21(28)25-10-2-3-17(25)12-27)26(20-11-16(23)6-9-19(20)24)32(29,30)18-7-4-15(22)5-8-18/h4-9,11,14,17,27H,2-3,10,12-13H2,1H3
InChIKeyCHKJZPBTHLMZAM-UHFFFAOYSA-N
XLogP4.82
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate
CID 70088944
4-chloro-N-(2,5-dichlorophenyl)-N-[6-[(2R)-2-(methylsulfonylmethyl)piperidin-1-yl]hexan-2-yl]benzenesulfonamide
CID 54177211
N-[5-(azetidin-1-ylsulfonyl)pentan-2-yl]-4-chloro-N-(2,5-dichlorophenyl)benzenesulfonamide
CID 22275403
methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate
CID 23401667
4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate
CID 25263496
[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-ethyl-N-(3-imidazol-1-ylpropyl)carbamate
CID 25032613
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid
CID 23401665
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid
CID 23401698
(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-3-sulfanylhexanoic acid
CID 87985860
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971
3-[4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-5-carboxylic acid
CID 22275764

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 22275206) is 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(COC(=O)N1CCCC1CO)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CHKJZPBTHLMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O5S/c1-14(13-31-21(28)25-10-2-3-17(25)12-27)26(20-11-16(23)6-9-19(20)24)32(29,30)18-7-4-15(22)5-8-18/h4-9,11,14,17,27H,2-3,10,12-13H2,1H3.
What are the key properties of 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 521.85 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22275206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).