tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate

C31H28F3NO6S2 — CID 57497833

IUPACtert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(CNS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C31H28F3NO6S2/c1-30(2,3)41-29(36)24-9-7-8-23(18-24)22-14-12-21(13-15-22)20-35-43(39,40)28-19-26(16-17-27(28)31(32,33)34)42(37,38)25-10-5-4-6-11-25/h4-19,35H,20H2,1-3H3
InChIKeyBEWHLISYYPLIIR-UHFFFAOYSA-N
MW631.69 g/mol
LogP6.64
Rot. Bonds8

About tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate

tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate (PubChem CID 57497833) has the molecular formula C31H28F3NO6S2 and a molecular weight of 631.69 g/mol. Its IUPAC name is tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate
PubChem CID57497833
Molecular FormulaC31H28F3NO6S2
Molecular Weight631.69 g/mol
Exact Mass631.13
IUPAC Nametert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(CNS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C31H28F3NO6S2/c1-30(2,3)41-29(36)24-9-7-8-23(18-24)22-14-12-21(13-15-22)20-35-43(39,40)28-19-26(16-17-27(28)31(32,33)34)42(37,38)25-10-5-4-6-11-25/h4-19,35H,20H2,1-3H3
InChIKeyBEWHLISYYPLIIR-UHFFFAOYSA-N
XLogP6.64
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate with MolForge

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Related Compounds

3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
CID 57497768
4-[3-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
CID 57497771
tert-butyl 4-[[[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methylsulfonylamino]methyl]benzoate
CID 68619072
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
CID 68822710
tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
CID 91044020
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 5156507
tert-butyl azulene-5-carboxylate
CID 67371592
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 57430693
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
5-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate (CID 57497833) is tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2ccc(CNS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)cc2)c1.
What is the InChIKey of tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate?
The InChIKey is BEWHLISYYPLIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO6S2/c1-30(2,3)41-29(36)24-9-7-8-23(18-24)22-14-12-21(13-15-22)20-35-43(39,40)28-19-26(16-17-27(28)31(32,33)34)42(37,38)25-10-5-4-6-11-25/h4-19,35H,20H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate?
tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate has a molecular weight of 631.69 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 57497833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).