4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide

C16H16ClN3O5S — CID 133436009

IUPAC4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2CCCOc3c(Cl)cccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O5S/c17-12-4-1-3-11-13(5-2-8-25-16(11)12)19-14-7-6-10(26(18,23)24)9-15(14)20(21)22/h1,3-4,6-7,9,13,19H,2,5,8H2,(H2,18,23,24)
InChIKeyBLUPTUXTWQVGBM-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.22
Rot. Bonds4

About 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide

4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 133436009) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide
PubChem CID133436009
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2CCCOc3c(Cl)cccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O5S/c17-12-4-1-3-11-13(5-2-8-25-16(11)12)19-14-7-6-10(26(18,23)24)9-15(14)20(21)22/h1,3-4,6-7,9,13,19H,2,5,8H2,(H2,18,23,24)
InChIKeyBLUPTUXTWQVGBM-UHFFFAOYSA-N
XLogP3.22
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-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

Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide (CID 133436009) is 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NC2CCCOc3c(Cl)cccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is BLUPTUXTWQVGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c17-12-4-1-3-11-13(5-2-8-25-16(11)12)19-14-7-6-10(26(18,23)24)9-15(14)20(21)22/h1,3-4,6-7,9,13,19H,2,5,8H2,(H2,18,23,24).
What are the key properties of 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide?
4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 397.84 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133436009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).