[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate

C23H25Cl3N4O4S — CID 25263496

IUPAC[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate
SMILESC[C@H](COC(=O)N(C)CCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl3N4O4S/c1-17(15-34-23(31)28(2)11-3-12-29-13-10-27-16-29)30(22-14-19(25)6-9-21(22)26)35(32,33)20-7-4-18(24)5-8-20/h4-10,13-14,16-17H,3,11-12,15H2,1-2H3/t17-/m1/s1
InChIKeyPOIOTSUEZZWFIU-QGZVFWFLSA-N
MW559.90 g/mol
LogP5.59
Rot. Bonds10

About [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate

[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate (PubChem CID 25263496) has the molecular formula C23H25Cl3N4O4S and a molecular weight of 559.90 g/mol. Its IUPAC name is [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate.

Molecular Properties

Compound Name[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate
PubChem CID25263496
Molecular FormulaC23H25Cl3N4O4S
Molecular Weight559.90 g/mol
Exact Mass558.07
IUPAC Name[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate
SMILESC[C@H](COC(=O)N(C)CCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl3N4O4S/c1-17(15-34-23(31)28(2)11-3-12-29-13-10-27-16-29)30(22-14-19(25)6-9-21(22)26)35(32,33)20-7-4-18(24)5-8-20/h4-10,13-14,16-17H,3,11-12,15H2,1-2H3/t17-/m1/s1
InChIKeyPOIOTSUEZZWFIU-QGZVFWFLSA-N
XLogP5.59
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.90
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-ethyl-N-(3-imidazol-1-ylpropyl)carbamate
CID 25032613
[(2R,3R)-3-[5-chloro-N-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)anilino]butan-2-yl] N-(3-imidazol-1-ylpropyl)carbamate
CID 142014045
2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22275206
4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
4-chloro-2-N-(3-imidazol-1-ylpropyl)-2-N-methylbenzene-1,2-diamine
CID 107466060
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane
CID 161186653
(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-3-sulfanylhexanoic acid
CID 87985860
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971
methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate
CID 23401667
2-amino-2-(4-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N-methylacetamide
CID 166270569
[(2R)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propyl] pyridine-4-carboxylate
CID 141028061

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate?
The IUPAC name of [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate (CID 25263496) is [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate.
What is the SMILES notation for [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate?
The canonical SMILES for [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate is C[C@H](COC(=O)N(C)CCCn1ccnc1)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate?
The InChIKey is POIOTSUEZZWFIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25Cl3N4O4S/c1-17(15-34-23(31)28(2)11-3-12-29-13-10-27-16-29)30(22-14-19(25)6-9-21(22)26)35(32,33)20-7-4-18(24)5-8-20/h4-10,13-14,16-17H,3,11-12,15H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate?
[(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate has a molecular weight of 559.90 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl] N-(3-imidazol-1-ylpropyl)-N-methylcarbamate is sourced from PubChem (CID 25263496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).