3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide

C17H16ClF3N2O5S2 — CID 3961235

IUPAC3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H16ClF3N2O5S2/c1-10-2-3-11(8-14(10)30(26,27)23-4-6-28-7-5-23)22-29(24,25)17-13(20)9-12(19)15(18)16(17)21/h2-3,8-9,22H,4-7H2,1H3
InChIKeyRRBMVBFBSWFFBT-UHFFFAOYSA-N
MW484.91 g/mol
LogP2.89
Rot. Bonds5

About 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide

3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 3961235) has the molecular formula C17H16ClF3N2O5S2 and a molecular weight of 484.91 g/mol. Its IUPAC name is 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
PubChem CID3961235
Molecular FormulaC17H16ClF3N2O5S2
Molecular Weight484.91 g/mol
Exact Mass484.01
IUPAC Name3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H16ClF3N2O5S2/c1-10-2-3-11(8-14(10)30(26,27)23-4-6-28-7-5-23)22-29(24,25)17-13(20)9-12(19)15(18)16(17)21/h2-3,8-9,22H,4-7H2,1H3
InChIKeyRRBMVBFBSWFFBT-UHFFFAOYSA-N
XLogP2.89
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide (CID 3961235) is 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is RRBMVBFBSWFFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O5S2/c1-10-2-3-11(8-14(10)30(26,27)23-4-6-28-7-5-23)22-29(24,25)17-13(20)9-12(19)15(18)16(17)21/h2-3,8-9,22H,4-7H2,1H3.
What are the key properties of 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide?
3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 484.91 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4,6-trifluoro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 3961235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).