N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide

C16H12F6N2O5S — CID 18355639

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12F6N2O5S/c1-23(30(28,29)13-4-2-3-12(9-13)24(26)27)11-7-5-10(6-8-11)14(25,15(17,18)19)16(20,21)22/h2-9,25H,1H3
InChIKeySJECGQZSWKKAGP-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.73
Rot. Bonds5

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 18355639) has the molecular formula C16H12F6N2O5S and a molecular weight of 458.34 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID18355639
Molecular FormulaC16H12F6N2O5S
Molecular Weight458.34 g/mol
Exact Mass458.04
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12F6N2O5S/c1-23(30(28,29)13-4-2-3-12(9-13)24(26)27)11-7-5-10(6-8-11)14(25,15(17,18)19)16(20,21)22/h2-9,25H,1H3
InChIKeySJECGQZSWKKAGP-UHFFFAOYSA-N
XLogP3.73
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide (CID 18355639) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide is CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is SJECGQZSWKKAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O5S/c1-23(30(28,29)13-4-2-3-12(9-13)24(26)27)11-7-5-10(6-8-11)14(25,15(17,18)19)16(20,21)22/h2-9,25H,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 458.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18355639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).