4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide

C19H23ClN2O2S — CID 122188525

IUPAC4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O2S/c20-17-9-11-18(12-10-17)25(23,24)21-13-5-15-22-14-4-3-7-16-6-1-2-8-19(16)22/h1-2,6,8-12,21H,3-5,7,13-15H2
InChIKeyYIMARRVTBWOWFZ-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.85
Rot. Bonds6

About 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide

4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide (PubChem CID 122188525) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide
PubChem CID122188525
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O2S/c20-17-9-11-18(12-10-17)25(23,24)21-13-5-15-22-14-4-3-7-16-6-1-2-8-19(16)22/h1-2,6,8-12,21H,3-5,7,13-15H2
InChIKeyYIMARRVTBWOWFZ-UHFFFAOYSA-N
XLogP3.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide (CID 122188525) is 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCN1CCCCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide?
The InChIKey is YIMARRVTBWOWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c20-17-9-11-18(12-10-17)25(23,24)21-13-5-15-22-14-4-3-7-16-6-1-2-8-19(16)22/h1-2,6,8-12,21H,3-5,7,13-15H2.
What are the key properties of 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide?
4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide has a molecular weight of 378.93 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 122188525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).