N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide

C23H29ClFN3O3S — CID 39106400

IUPACN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C23H29ClFN3O3S/c1-15-12-17(13-21(16(15)2)32(30,31)27(3)4)23(29)26-14-20(28-10-5-6-11-28)22-18(24)8-7-9-19(22)25/h7-9,12-13,20H,5-6,10-11,14H2,1-4H3,(H,26,29)/t20-/m1/s1
InChIKeyWDSBCVSOVIJGQJ-HXUWFJFHSA-N
MW482.02 g/mol
LogP3.91
Rot. Bonds7

About N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide

N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide (PubChem CID 39106400) has the molecular formula C23H29ClFN3O3S and a molecular weight of 482.02 g/mol. Its IUPAC name is N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
PubChem CID39106400
Molecular FormulaC23H29ClFN3O3S
Molecular Weight482.02 g/mol
Exact Mass481.16
IUPAC NameN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C23H29ClFN3O3S/c1-15-12-17(13-21(16(15)2)32(30,31)27(3)4)23(29)26-14-20(28-10-5-6-11-28)22-18(24)8-7-9-19(22)25/h7-9,12-13,20H,5-6,10-11,14H2,1-4H3,(H,26,29)/t20-/m1/s1
InChIKeyWDSBCVSOVIJGQJ-HXUWFJFHSA-N
XLogP3.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The IUPAC name of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide (CID 39106400) is N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The canonical SMILES for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide is Cc1cc(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)cc(S(=O)(=O)N(C)C)c1C.
What is the InChIKey of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The InChIKey is WDSBCVSOVIJGQJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29ClFN3O3S/c1-15-12-17(13-21(16(15)2)32(30,31)27(3)4)23(29)26-14-20(28-10-5-6-11-28)22-18(24)8-7-9-19(22)25/h7-9,12-13,20H,5-6,10-11,14H2,1-4H3,(H,26,29)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide has a molecular weight of 482.02 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide is sourced from PubChem (CID 39106400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).