N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide

C19H23N3O5S — CID 19065252

IUPACN-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCCCNCC2Cc3ccccc3O2)c1
InChIInChI=1S/C19H23N3O5S/c23-22(24)16-7-5-8-18(13-16)28(25,26)21-11-4-3-10-20-14-17-12-15-6-1-2-9-19(15)27-17/h1-2,5-9,13,17,20-21H,3-4,10-12,14H2
InChIKeyJXNOMIBOGGDPKK-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.25
Rot. Bonds10

About N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide

N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide (PubChem CID 19065252) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide
PubChem CID19065252
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCCCNCC2Cc3ccccc3O2)c1
InChIInChI=1S/C19H23N3O5S/c23-22(24)16-7-5-8-18(13-16)28(25,26)21-11-4-3-10-20-14-17-12-15-6-1-2-9-19(15)27-17/h1-2,5-9,13,17,20-21H,3-4,10-12,14H2
InChIKeyJXNOMIBOGGDPKK-UHFFFAOYSA-N
XLogP2.25
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide
CID 106336807
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55627703
3-nitro-N-octylbenzenesulfonamide
CID 19681347
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 61004259
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
CID 86855198
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)hex-5-yn-1-amine
CID 106212017
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)nonan-1-amine
CID 63492046
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pentanamide
CID 106237490
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 138042840
N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
CID 121112304
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110404908

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide (CID 19065252) is N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCCCNCC2Cc3ccccc3O2)c1.
What is the InChIKey of N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide?
The InChIKey is JXNOMIBOGGDPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c23-22(24)16-7-5-8-18(13-16)28(25,26)21-11-4-3-10-20-14-17-12-15-6-1-2-9-19(15)27-17/h1-2,5-9,13,17,20-21H,3-4,10-12,14H2.
What are the key properties of N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide?
N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 19065252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).