3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide

C18H20ClFN2O3S — CID 52813290

IUPAC3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C18H20ClFN2O3S/c19-17-14-16(6-7-18(17)20)26(23,24)22(15-4-2-1-3-5-15)9-8-21-10-12-25-13-11-21/h1-7,14H,8-13H2
InChIKeyAODXURISLINYBD-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.01
Rot. Bonds6

About 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide

3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide (PubChem CID 52813290) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide
PubChem CID52813290
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C18H20ClFN2O3S/c19-17-14-16(6-7-18(17)20)26(23,24)22(15-4-2-1-3-5-15)9-8-21-10-12-25-13-11-21/h1-7,14H,8-13H2
InChIKeyAODXURISLINYBD-UHFFFAOYSA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide (CID 52813290) is 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide is O=S(=O)(c1ccc(F)c(Cl)c1)N(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide?
The InChIKey is AODXURISLINYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c19-17-14-16(6-7-18(17)20)26(23,24)22(15-4-2-1-3-5-15)9-8-21-10-12-25-13-11-21/h1-7,14H,8-13H2.
What are the key properties of 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide?
3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide has a molecular weight of 398.89 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 52813290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).