N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline

C17H20N2O4S — CID 99584576

IUPACN-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-14-7-5-10-16(19(20)21)17(14)18-11-6-12-24(22,23)13-15-8-3-2-4-9-15/h2-5,7-10,18H,6,11-13H2,1H3
InChIKeyINFKCCUCHVPDDF-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.32
Rot. Bonds8

About N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline

N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline (PubChem CID 99584576) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline
PubChem CID99584576
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H20N2O4S/c1-14-7-5-10-16(19(20)21)17(14)18-11-6-12-24(22,23)13-15-8-3-2-4-9-15/h2-5,7-10,18H,6,11-13H2,1H3
InChIKeyINFKCCUCHVPDDF-UHFFFAOYSA-N
XLogP3.32
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
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-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline?
The IUPAC name of N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline (CID 99584576) is N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline?
The InChIKey is INFKCCUCHVPDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-14-7-5-10-16(19(20)21)17(14)18-11-6-12-24(22,23)13-15-8-3-2-4-9-15/h2-5,7-10,18H,6,11-13H2,1H3.
What are the key properties of N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline?
N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline has a molecular weight of 348.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline is sourced from PubChem (CID 99584576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).