2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C18H19F3N2O5S — CID 70683818

IUPAC2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19F3N2O5S/c1-12(2)22(29(27,28)16-7-5-4-6-15(16)23(25)26)14-10-8-13(9-11-14)17(3,24)18(19,20)21/h4-12,24H,1-3H3
InChIKeyRVSMHOADONLESA-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.97
Rot. Bonds6

About 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 70683818) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID70683818
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC Name2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19F3N2O5S/c1-12(2)22(29(27,28)16-7-5-4-6-15(16)23(25)26)14-10-8-13(9-11-14)17(3,24)18(19,20)21/h4-12,24H,1-3H3
InChIKeyRVSMHOADONLESA-UHFFFAOYSA-N
XLogP3.97
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.97
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 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 70683818) is 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is RVSMHOADONLESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-12(2)22(29(27,28)16-7-5-4-6-15(16)23(25)26)14-10-8-13(9-11-14)17(3,24)18(19,20)21/h4-12,24H,1-3H3.
What are the key properties of 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 432.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 70683818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).