N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide

C20H21Cl2FN2O3S — CID 25387798

IUPACN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2FN2O3S/c1-12-5-6-14(29(27,28)25-7-3-4-8-25)9-15(12)20(26)24-13(2)16-10-19(23)18(22)11-17(16)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyZIHONXITEPKFJD-CYBMUJFWSA-N
MW459.37 g/mol
LogP4.72
Rot. Bonds5

About N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide

N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 25387798) has the molecular formula C20H21Cl2FN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID25387798
Molecular FormulaC20H21Cl2FN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.06
IUPAC NameN-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2FN2O3S/c1-12-5-6-14(29(27,28)25-7-3-4-8-25)9-15(12)20(26)24-13(2)16-10-19(23)18(22)11-17(16)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyZIHONXITEPKFJD-CYBMUJFWSA-N
XLogP4.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide (CID 25387798) is N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZIHONXITEPKFJD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O3S/c1-12-5-6-14(29(27,28)25-7-3-4-8-25)9-15(12)20(26)24-13(2)16-10-19(23)18(22)11-17(16)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,24,26)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 459.37 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 25387798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).