2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide

C17H19N5O4S — CID 43053810

IUPAC2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)CCn1nnc2ccccc21
InChIInChI=1S/C17H19N5O4S/c1-13(14-6-5-7-15(12-14)22(23)24)20(2)27(25,26)11-10-21-17-9-4-3-8-16(17)18-19-21/h3-9,12-13H,10-11H2,1-2H3
InChIKeyOWHZDHGZJMADCS-UHFFFAOYSA-N
MW389.44 g/mol
LogP2.36
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide

2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide (PubChem CID 43053810) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide
PubChem CID43053810
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)CCn1nnc2ccccc21
InChIInChI=1S/C17H19N5O4S/c1-13(14-6-5-7-15(12-14)22(23)24)20(2)27(25,26)11-10-21-17-9-4-3-8-16(17)18-19-21/h3-9,12-13H,10-11H2,1-2H3
InChIKeyOWHZDHGZJMADCS-UHFFFAOYSA-N
XLogP2.36
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide (CID 43053810) is 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide is CC(c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)CCn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide?
The InChIKey is OWHZDHGZJMADCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-13(14-6-5-7-15(12-14)22(23)24)20(2)27(25,26)11-10-21-17-9-4-3-8-16(17)18-19-21/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide?
2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide has a molecular weight of 389.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]ethanesulfonamide is sourced from PubChem (CID 43053810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).