N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C27H27F9N4O6S3 — CID 11029080

IUPACN-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F9N4O6S3/c28-25(29,30)19-4-1-7-22(16-19)47(41,42)37-10-13-40(14-11-38-48(43,44)23-8-2-5-20(17-23)26(31,32)33)15-12-39-49(45,46)24-9-3-6-21(18-24)27(34,35)36/h1-9,16-18,37-39H,10-15H2
InChIKeyBQCHKZLASTYKBN-UHFFFAOYSA-N
MW770.72 g/mol
LogP4.28
Rot. Bonds15

About N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11029080) has the molecular formula C27H27F9N4O6S3 and a molecular weight of 770.72 g/mol. Its IUPAC name is N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11029080
Molecular FormulaC27H27F9N4O6S3
Molecular Weight770.72 g/mol
Exact Mass770.09
IUPAC NameN-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H27F9N4O6S3/c28-25(29,30)19-4-1-7-22(16-19)47(41,42)37-10-13-40(14-11-38-48(43,44)23-8-2-5-20(17-23)26(31,32)33)15-12-39-49(45,46)24-9-3-6-21(18-24)27(34,35)36/h1-9,16-18,37-39H,10-15H2
InChIKeyBQCHKZLASTYKBN-UHFFFAOYSA-N
XLogP4.28
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.72
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 113271804
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
N-(3,3-diphenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 74226733
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-(3,3,3-trifluoro-2-hydroxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 103833984
N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 106387073

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 11029080) is N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCN(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BQCHKZLASTYKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9N4O6S3/c28-25(29,30)19-4-1-7-22(16-19)47(41,42)37-10-13-40(14-11-38-48(43,44)23-8-2-5-20(17-23)26(31,32)33)15-12-39-49(45,46)24-9-3-6-21(18-24)27(34,35)36/h1-9,16-18,37-39H,10-15H2.
What are the key properties of N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 770.72 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11029080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).