3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline

C17H16ClF3N2O3S — CID 118625299

IUPAC3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3N2O3S/c18-15-10-12(22)9-14(17(19,20)21)16(15)11-1-3-13(4-2-11)27(24,25)23-5-7-26-8-6-23/h1-4,9-10H,5-8,22H2
InChIKeyKZIJBCLATZAFKI-UHFFFAOYSA-N
MW420.84 g/mol
LogP3.63
Rot. Bonds3

About 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline

3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline (PubChem CID 118625299) has the molecular formula C17H16ClF3N2O3S and a molecular weight of 420.84 g/mol. Its IUPAC name is 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline
PubChem CID118625299
Molecular FormulaC17H16ClF3N2O3S
Molecular Weight420.84 g/mol
Exact Mass420.05
IUPAC Name3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3N2O3S/c18-15-10-12(22)9-14(17(19,20)21)16(15)11-1-3-13(4-2-11)27(24,25)23-5-7-26-8-6-23/h1-4,9-10H,5-8,22H2
InChIKeyKZIJBCLATZAFKI-UHFFFAOYSA-N
XLogP3.63
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-morpholin-4-ylsulfonyl-2-(trifluoromethyl)aniline
CID 3619797
4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)aniline
CID 110454136
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide
CID 90391719
2-chloro-4-morpholin-4-ylsulfonylphenol
CID 3821405
3-N-[3,5-difluoro-4-(4-morpholin-4-ylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470278
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
2-bromo-4-morpholin-4-ylsulfonylaniline
CID 54850283
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55480057
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3649598

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline (CID 118625299) is 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline is Nc1cc(Cl)c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline?
The InChIKey is KZIJBCLATZAFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S/c18-15-10-12(22)9-14(17(19,20)21)16(15)11-1-3-13(4-2-11)27(24,25)23-5-7-26-8-6-23/h1-4,9-10H,5-8,22H2.
What are the key properties of 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline?
3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline has a molecular weight of 420.84 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 118625299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).