N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide

C25H22BrF3N2O6S — CID 21434099

IUPACN-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide
SMILESCc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C25H22BrF3N2O6S/c1-13-20(38(36,37)16-8-6-15(7-9-16)31(34)35)12-18(24(2,3)4)22(32)21(13)23(33)30-19-10-5-14(26)11-17(19)25(27,28)29/h5-12,32H,1-4H3,(H,30,33)
InChIKeyOSUHHOFKEKOLNS-UHFFFAOYSA-N
MW615.42 g/mol
LogP6.77
Rot. Bonds5

About N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide

N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide (PubChem CID 21434099) has the molecular formula C25H22BrF3N2O6S and a molecular weight of 615.42 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide
PubChem CID21434099
Molecular FormulaC25H22BrF3N2O6S
Molecular Weight615.42 g/mol
Exact Mass614.03
IUPAC NameN-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide
SMILESCc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C25H22BrF3N2O6S/c1-13-20(38(36,37)16-8-6-15(7-9-16)31(34)35)12-18(24(2,3)4)22(32)21(13)23(33)30-19-10-5-14(26)11-17(19)25(27,28)29/h5-12,32H,1-4H3,(H,30,33)
InChIKeyOSUHHOFKEKOLNS-UHFFFAOYSA-N
XLogP6.77
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.42
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide (CID 21434099) is N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide is Cc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide?
The InChIKey is OSUHHOFKEKOLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N2O6S/c1-13-20(38(36,37)16-8-6-15(7-9-16)31(34)35)12-18(24(2,3)4)22(32)21(13)23(33)30-19-10-5-14(26)11-17(19)25(27,28)29/h5-12,32H,1-4H3,(H,30,33).
What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide?
N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide has a molecular weight of 615.42 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethyl)phenyl]-3-tert-butyl-2-hydroxy-6-methyl-5-(4-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 21434099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).