[tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate

C27H25Cl2F3N2O7S2 — CID 121297623

IUPAC[tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate
SMILESCC(=O)ON(C(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C(C)(C)C
InChIInChI=1S/C27H25Cl2F3N2O7S2/c1-16(35)41-34(26(2,3)4)25(36)18-7-5-17(6-8-18)15-42(37,38)24-12-9-19(28)13-23(24)33-43(39,40)20-10-11-22(29)21(14-20)27(30,31)32/h5-14,33H,15H2,1-4H3
InChIKeyZKCBCGYEUGQEPD-UHFFFAOYSA-N
MW681.54 g/mol
LogP6.51
Rot. Bonds7

About [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate

[tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate (PubChem CID 121297623) has the molecular formula C27H25Cl2F3N2O7S2 and a molecular weight of 681.54 g/mol. Its IUPAC name is [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate.

Molecular Properties

Compound Name[tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate
PubChem CID121297623
Molecular FormulaC27H25Cl2F3N2O7S2
Molecular Weight681.54 g/mol
Exact Mass680.04
IUPAC Name[tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate
SMILESCC(=O)ON(C(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C(C)(C)C
InChIInChI=1S/C27H25Cl2F3N2O7S2/c1-16(35)41-34(26(2,3)4)25(36)18-7-5-17(6-8-18)15-42(37,38)24-12-9-19(28)13-23(24)33-43(39,40)20-10-11-22(29)21(14-20)27(30,31)32/h5-14,33H,15H2,1-4H3
InChIKeyZKCBCGYEUGQEPD-UHFFFAOYSA-N
XLogP6.51
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.54
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid
CID 71738628
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonyl-N-methylacetamide
CID 57378764
methyl 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
CID 71738701
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanyl-N,N-dimethylacetamide
CID 67972274
4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide
CID 71738424
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanyl-N-methylacetamide
CID 57378760
N-[2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfinylethyl]acetamide
CID 57377560
4-chloro-N-(5-chloro-2-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67972012
4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-3-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 57393496
methyl 2-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]benzoate
CID 71738286
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
bis[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-oxophosphanium
CID 88537963

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate?
The IUPAC name of [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate (CID 121297623) is [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate.
What is the SMILES notation for [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate?
The canonical SMILES for [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate is CC(=O)ON(C(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C(C)(C)C.
What is the InChIKey of [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate?
The InChIKey is ZKCBCGYEUGQEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O7S2/c1-16(35)41-34(26(2,3)4)25(36)18-7-5-17(6-8-18)15-42(37,38)24-12-9-19(28)13-23(24)33-43(39,40)20-10-11-22(29)21(14-20)27(30,31)32/h5-14,33H,15H2,1-4H3.
What are the key properties of [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate?
[tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate has a molecular weight of 681.54 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoyl]amino] acetate is sourced from PubChem (CID 121297623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).