4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide

C15H16BrN3O4S — CID 133292166

IUPAC4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(CCc1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16BrN3O4S/c1-18(9-8-11-2-4-12(16)5-3-11)14-7-6-13(24(17,22)23)10-15(14)19(20)21/h2-7,10H,8-9H2,1H3,(H2,17,22,23)
InChIKeyMYMSSOCKTLCNJV-UHFFFAOYSA-N
MW414.28 g/mol
LogP2.68
Rot. Bonds6

About 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide

4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 133292166) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
PubChem CID133292166
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC Name4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCN(CCc1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16BrN3O4S/c1-18(9-8-11-2-4-12(16)5-3-11)14-7-6-13(24(17,22)23)10-15(14)19(20)21/h2-7,10H,8-9H2,1H3,(H2,17,22,23)
InChIKeyMYMSSOCKTLCNJV-UHFFFAOYSA-N
XLogP2.68
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.68
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 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide (CID 133292166) is 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide is CN(CCc1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is MYMSSOCKTLCNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c1-18(9-8-11-2-4-12(16)5-3-11)14-7-6-13(24(17,22)23)10-15(14)19(20)21/h2-7,10H,8-9H2,1H3,(H2,17,22,23).
What are the key properties of 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide?
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 414.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133292166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).