N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide

C15H23IN2O2S — CID 10835977

IUPACN-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide
SMILESCN(CCN1CCCCCC1)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C15H23IN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3
InChIKeyHPEGOGUFFZNDIL-UHFFFAOYSA-N
MW422.33 g/mol
LogP2.79
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide

N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide (PubChem CID 10835977) has the molecular formula C15H23IN2O2S and a molecular weight of 422.33 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide
PubChem CID10835977
Molecular FormulaC15H23IN2O2S
Molecular Weight422.33 g/mol
Exact Mass422.05
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide
SMILESCN(CCN1CCCCCC1)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C15H23IN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3
InChIKeyHPEGOGUFFZNDIL-UHFFFAOYSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide (CID 10835977) is N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide is CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide?
The InChIKey is HPEGOGUFFZNDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN2O2S/c1-17(12-13-18-10-4-2-3-5-11-18)21(19,20)15-8-6-14(16)7-9-15/h6-9H,2-5,10-13H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide has a molecular weight of 422.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-iodo-N-methylbenzenesulfonamide is sourced from PubChem (CID 10835977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).