3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide

C18H20ClFN2O3S — CID 16890597

IUPAC3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(N2CCOCC2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2O3S/c19-17-13-16(5-6-18(17)20)26(23,24)21-8-7-14-1-3-15(4-2-14)22-9-11-25-12-10-22/h1-6,13,21H,7-12H2
InChIKeyASCBEWCBUVMKPD-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.84
Rot. Bonds6

About 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide (PubChem CID 16890597) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
PubChem CID16890597
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(N2CCOCC2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2O3S/c19-17-13-16(5-6-18(17)20)26(23,24)21-8-7-14-1-3-15(4-2-14)22-9-11-25-12-10-22/h1-6,13,21H,7-12H2
InChIKeyASCBEWCBUVMKPD-UHFFFAOYSA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738592
2-chloro-4-fluoro-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738595
3-chloro-4-fluoro-N-(2-morpholinophenyl)benzenesulfonamide
CID 2813491
N-(3-chloro-4-fluorophenyl)-2-(4-methyl-3-morpholin-4-ylsulfonylanilino)acetamide
CID 4884544
4-chloro-N-[1-[4-[(dimethylamino)methyl]phenyl]piperidin-4-yl]benzenesulfonamide
CID 91800815
N-[(2,4-dichloro-5-morpholin-4-ylsulfonylphenyl)methyl]-3,4-difluoroaniline
CID 132191143
N-(5-chloro-2-morpholin-4-ylphenyl)-3-methylbenzenesulfonamide
CID 2120968
3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 3961235
2,5-dichloro-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 3750785
N-{2-[4-(Dimethylamino)phenyl]-2-(morpholin-4-YL)ethyl}-2,5-difluorobenzene-1-sulfonamide
CID 16028333
4-Chloro-N-{2-[4-(dimethylamino)phenyl]-2-(morpholin-4-YL)ethyl}benzene-1-sulfonamide
CID 16028347
3-chloro-4-fluoro-N-(2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)benzenesulfonamide
CID 16837708

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide (CID 16890597) is 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide is O=S(=O)(NCCc1ccc(N2CCOCC2)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide?
The InChIKey is ASCBEWCBUVMKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c19-17-13-16(5-6-18(17)20)26(23,24)21-8-7-14-1-3-15(4-2-14)22-9-11-25-12-10-22/h1-6,13,21H,7-12H2.
What are the key properties of 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide has a molecular weight of 398.89 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 16890597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).