2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride

C17H15ClF3NO3S — CID 18930077

IUPAC2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride
SMILESCc1cc(N(C)c2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C17H15ClF3NO3S/c1-10-8-14(15(26(3,24)25)9-13(10)16(18)23)22(2)12-6-4-11(5-7-12)17(19,20)21/h4-9H,1-3H3
InChIKeyBFRQNTQJUWGKHQ-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.56
Rot. Bonds4

About 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride

2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride (PubChem CID 18930077) has the molecular formula C17H15ClF3NO3S and a molecular weight of 405.83 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride
PubChem CID18930077
Molecular FormulaC17H15ClF3NO3S
Molecular Weight405.83 g/mol
Exact Mass405.04
IUPAC Name2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride
SMILESCc1cc(N(C)c2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C17H15ClF3NO3S/c1-10-8-14(15(26(3,24)25)9-13(10)16(18)23)22(2)12-6-4-11(5-7-12)17(19,20)21/h4-9H,1-3H3
InChIKeyBFRQNTQJUWGKHQ-UHFFFAOYSA-N
XLogP4.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride?
The IUPAC name of 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride (CID 18930077) is 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride?
The canonical SMILES for 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride is Cc1cc(N(C)c2ccc(C(F)(F)F)cc2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride?
The InChIKey is BFRQNTQJUWGKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO3S/c1-10-8-14(15(26(3,24)25)9-13(10)16(18)23)22(2)12-6-4-11(5-7-12)17(19,20)21/h4-9H,1-3H3.
What are the key properties of 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride?
2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride has a molecular weight of 405.83 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-4-[N-methyl-4-(trifluoromethyl)anilino]benzoyl chloride is sourced from PubChem (CID 18930077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).