N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C17H18N2O5S — CID 55627703

IUPACN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2Cc3ccccc3O2)c1C
InChIInChI=1S/C17H18N2O5S/c1-11-7-14(19(20)21)9-17(12(11)2)25(22,23)18-10-15-8-13-5-3-4-6-16(13)24-15/h3-7,9,15,18H,8,10H2,1-2H3
InChIKeyYAAKUXAKTCUORD-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.49
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 55627703) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID55627703
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2Cc3ccccc3O2)c1C
InChIInChI=1S/C17H18N2O5S/c1-11-7-14(19(20)21)9-17(12(11)2)25(22,23)18-10-15-8-13-5-3-4-6-16(13)24-15/h3-7,9,15,18H,8,10H2,1-2H3
InChIKeyYAAKUXAKTCUORD-UHFFFAOYSA-N
XLogP2.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.49
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 N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 55627703) is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCC2Cc3ccccc3O2)c1C.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is YAAKUXAKTCUORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-11-7-14(19(20)21)9-17(12(11)2)25(22,23)18-10-15-8-13-5-3-4-6-16(13)24-15/h3-7,9,15,18H,8,10H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 362.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 55627703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).