4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride

C33H28ClF6N3O6S2 — CID 159287483

IUPAC4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)Cl.CCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H16F3N3O3S.C16H12ClF3O3S/c1-2-10-8-14(27(25,26)11-6-4-3-5-7-11)13(17(18,19)20)9-12(10)15(24)23-16(21)22;1-2-10-8-14(24(22,23)11-6-4-3-5-7-11)13(16(18,19)20)9-12(10)15(17)21/h3-9H,2H2,1H3,(H4,21,22,23,24);3-9H,2H2,1H3
InChIKeyKZRPTFSNIMSWGF-UHFFFAOYSA-N
MW776.18 g/mol
LogP6.99
Rot. Bonds8

About 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride

4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 159287483) has the molecular formula C33H28ClF6N3O6S2 and a molecular weight of 776.18 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID159287483
Molecular FormulaC33H28ClF6N3O6S2
Molecular Weight776.18 g/mol
Exact Mass775.10
IUPAC Name4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)Cl.CCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H16F3N3O3S.C16H12ClF3O3S/c1-2-10-8-14(27(25,26)11-6-4-3-5-7-11)13(17(18,19)20)9-12(10)15(24)23-16(21)22;1-2-10-8-14(24(22,23)11-6-4-3-5-7-11)13(16(18,19)20)9-12(10)15(17)21/h3-9H,2H2,1H3,(H4,21,22,23,24);3-9H,2H2,1H3
InChIKeyKZRPTFSNIMSWGF-UHFFFAOYSA-N
XLogP6.99
TPSA166.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.18
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride (CID 159287483) is 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride is CCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)Cl.CCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is KZRPTFSNIMSWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S.C16H12ClF3O3S/c1-2-10-8-14(27(25,26)11-6-4-3-5-7-11)13(17(18,19)20)9-12(10)15(24)23-16(21)22;1-2-10-8-14(24(22,23)11-6-4-3-5-7-11)13(16(18,19)20)9-12(10)15(17)21/h3-9H,2H2,1H3,(H4,21,22,23,24);3-9H,2H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride?
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 776.18 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 159287483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).