N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate

C16H14F3N2O6S2- — CID 57458076

IUPACN-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
SMILESO=C([O-])NCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O6S2/c17-16(18,19)13-7-6-12(28(24,25)11-4-2-1-3-5-11)10-14(13)29(26,27)21-9-8-20-15(22)23/h1-7,10,20-21H,8-9H2,(H,22,23)/p-1
InChIKeyWAPZMAOMMCJTCO-UHFFFAOYSA-M
MW451.42 g/mol
LogP0.75
Rot. Bonds7

About N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate

N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 57458076) has the molecular formula C16H14F3N2O6S2- and a molecular weight of 451.42 g/mol. Its IUPAC name is N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound NameN-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
PubChem CID57458076
Molecular FormulaC16H14F3N2O6S2-
Molecular Weight451.42 g/mol
Exact Mass451.03
IUPAC NameN-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
SMILESO=C([O-])NCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O6S2/c17-16(18,19)13-7-6-12(28(24,25)11-4-2-1-3-5-11)10-14(13)29(26,27)21-9-8-20-15(22)23/h1-7,10,20-21H,8-9H2,(H,22,23)/p-1
InChIKeyWAPZMAOMMCJTCO-UHFFFAOYSA-M
XLogP0.75
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
CID 141159589
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
5-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430520
tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
CID 91044020
3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
CID 57497768
5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 129394124
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide
CID 69116241
5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329
4-[3-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
CID 57497771

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate (CID 57458076) is N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate is O=C([O-])NCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is WAPZMAOMMCJTCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F3N2O6S2/c17-16(18,19)13-7-6-12(28(24,25)11-4-2-1-3-5-11)10-14(13)29(26,27)21-9-8-20-15(22)23/h1-7,10,20-21H,8-9H2,(H,22,23)/p-1.
What are the key properties of N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate?
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 451.42 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 57458076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).