N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide

C21H20F3N3O4S — CID 2936924

IUPACN-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)17-8-10-19(20(14-17)27(28)29)25-11-3-4-12-26-32(30,31)18-9-7-15-5-1-2-6-16(15)13-18/h1-2,5-10,13-14,25-26H,3-4,11-12H2
InChIKeyADDCDDPNHJPLRL-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.94
Rot. Bonds9

About N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide

N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide (PubChem CID 2936924) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide
PubChem CID2936924
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC NameN-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)17-8-10-19(20(14-17)27(28)29)25-11-3-4-12-26-32(30,31)18-9-7-15-5-1-2-6-16(15)13-18/h1-2,5-10,13-14,25-26H,3-4,11-12H2
InChIKeyADDCDDPNHJPLRL-UHFFFAOYSA-N
XLogP4.94
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide (CID 2936924) is N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide?
The InChIKey is ADDCDDPNHJPLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)17-8-10-19(20(14-17)27(28)29)25-11-3-4-12-26-32(30,31)18-9-7-15-5-1-2-6-16(15)13-18/h1-2,5-10,13-14,25-26H,3-4,11-12H2.
What are the key properties of N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide?
N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide has a molecular weight of 467.47 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 2936924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).