N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide

C28H25F3N2O4S — CID 67312356

IUPACN-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
SMILESC[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H25F3N2O4S/c1-20(26-13-5-10-22-9-2-3-12-27(22)26)32(38(36,37)25-16-14-24(15-17-25)33(34)35)18-6-8-21-7-4-11-23(19-21)28(29,30)31/h2-5,7,9-17,19-20H,6,8,18H2,1H3/t20-/m1/s1
InChIKeyDTMRDNCSSWXFNC-HXUWFJFHSA-N
MW542.58 g/mol
LogP7.15
Rot. Bonds9

About N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide

N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide (PubChem CID 67312356) has the molecular formula C28H25F3N2O4S and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
PubChem CID67312356
Molecular FormulaC28H25F3N2O4S
Molecular Weight542.58 g/mol
Exact Mass542.15
IUPAC NameN-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
SMILESC[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H25F3N2O4S/c1-20(26-13-5-10-22-9-2-3-12-27(22)26)32(38(36,37)25-16-14-24(15-17-25)33(34)35)18-6-8-21-7-4-11-23(19-21)28(29,30)31/h2-5,7,9-17,19-20H,6,8,18H2,1H3/t20-/m1/s1
InChIKeyDTMRDNCSSWXFNC-HXUWFJFHSA-N
XLogP7.15
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The IUPAC name of N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide (CID 67312356) is N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide is C[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
The InChIKey is DTMRDNCSSWXFNC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H25F3N2O4S/c1-20(26-13-5-10-22-9-2-3-12-27(22)26)32(38(36,37)25-16-14-24(15-17-25)33(34)35)18-6-8-21-7-4-11-23(19-21)28(29,30)31/h2-5,7,9-17,19-20H,6,8,18H2,1H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide?
N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide has a molecular weight of 542.58 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-naphthalen-1-ylethyl]-4-nitro-N-[3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide is sourced from PubChem (CID 67312356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).