N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide

C18H19ClFNO4S2 — CID 55872067

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1
InChIInChI=1S/C18H19ClFNO4S2/c1-2-26(22,23)14-8-10-15(11-9-14)27(24,25)21(13-6-7-13)12-16-17(19)4-3-5-18(16)20/h3-5,8-11,13H,2,6-7,12H2,1H3
InChIKeyIEYTVYBIERKICO-UHFFFAOYSA-N
MW431.94 g/mol
LogP3.63
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide (PubChem CID 55872067) has the molecular formula C18H19ClFNO4S2 and a molecular weight of 431.94 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide
PubChem CID55872067
Molecular FormulaC18H19ClFNO4S2
Molecular Weight431.94 g/mol
Exact Mass431.04
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1
InChIInChI=1S/C18H19ClFNO4S2/c1-2-26(22,23)14-8-10-15(11-9-14)27(24,25)21(13-6-7-13)12-16-17(19)4-3-5-18(16)20/h3-5,8-11,13H,2,6-7,12H2,1H3
InChIKeyIEYTVYBIERKICO-UHFFFAOYSA-N
XLogP3.63
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide (CID 55872067) is N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide is CCS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide?
The InChIKey is IEYTVYBIERKICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO4S2/c1-2-26(22,23)14-8-10-15(11-9-14)27(24,25)21(13-6-7-13)12-16-17(19)4-3-5-18(16)20/h3-5,8-11,13H,2,6-7,12H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide has a molecular weight of 431.94 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-ethylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55872067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).