N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide

C21H20N2O4S — CID 86707860

IUPACN-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide
SMILESCC(c1ccc2ccccc2c1)N(C1CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-15(17-11-10-16-6-2-3-7-18(16)14-17)22(19-12-13-19)28(26,27)21-9-5-4-8-20(21)23(24)25/h2-11,14-15,19H,12-13H2,1H3
InChIKeyREACJRQETFAOAR-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.66
Rot. Bonds6

About N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide

N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide (PubChem CID 86707860) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide
PubChem CID86707860
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide
SMILESCC(c1ccc2ccccc2c1)N(C1CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-15(17-11-10-16-6-2-3-7-18(16)14-17)22(19-12-13-19)28(26,27)21-9-5-4-8-20(21)23(24)25/h2-11,14-15,19H,12-13H2,1H3
InChIKeyREACJRQETFAOAR-UHFFFAOYSA-N
XLogP4.66
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.66
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-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide (CID 86707860) is N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide is CC(c1ccc2ccccc2c1)N(C1CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide?
The InChIKey is REACJRQETFAOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15(17-11-10-16-6-2-3-7-18(16)14-17)22(19-12-13-19)28(26,27)21-9-5-4-8-20(21)23(24)25/h2-11,14-15,19H,12-13H2,1H3.
What are the key properties of N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide?
N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(1-naphthalen-2-ylethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 86707860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).