tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate

C23H29F3N2O6S2 — CID 91044020

IUPACtert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(C)CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C23H29F3N2O6S2/c1-16(21(29)34-22(2,3)4)28(5)14-13-27-36(32,33)20-15-18(11-12-19(20)23(24,25)26)35(30,31)17-9-7-6-8-10-17/h6-12,15-16,27H,13-14H2,1-5H3/t16-/m0/s1
InChIKeyZRKNJNUCQCWCAN-INIZCTEOSA-N
MW550.62 g/mol
LogP3.48
Rot. Bonds9

About tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate

tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate (PubChem CID 91044020) has the molecular formula C23H29F3N2O6S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
PubChem CID91044020
Molecular FormulaC23H29F3N2O6S2
Molecular Weight550.62 g/mol
Exact Mass550.14
IUPAC Nametert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(C)CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C23H29F3N2O6S2/c1-16(21(29)34-22(2,3)4)28(5)14-13-27-36(32,33)20-15-18(11-12-19(20)23(24,25)26)35(30,31)17-9-7-6-8-10-17/h6-12,15-16,27H,13-14H2,1-5H3/t16-/m0/s1
InChIKeyZRKNJNUCQCWCAN-INIZCTEOSA-N
XLogP3.48
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
CID 141159589
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate
CID 57430748
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide
CID 69116241
N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide
CID 57430743
1-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-1-methyl-3-piperidin-4-ylurea
CID 57430741
2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913396
5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
tert-butyl 3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoate
CID 57497833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate (CID 91044020) is tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate is C[C@@H](C(=O)OC(C)(C)C)N(C)CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate?
The InChIKey is ZRKNJNUCQCWCAN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29F3N2O6S2/c1-16(21(29)34-22(2,3)4)28(5)14-13-27-36(32,33)20-15-18(11-12-19(20)23(24,25)26)35(30,31)17-9-7-6-8-10-17/h6-12,15-16,27H,13-14H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate?
tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate has a molecular weight of 550.62 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate is sourced from PubChem (CID 91044020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).