N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide

C16H25IN2O3S — CID 10718443

IUPACN-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCN2CCCCCC2)cc1I
InChIInChI=1S/C16H25IN2O3S/c1-18(11-12-19-9-5-3-4-6-10-19)23(20,21)14-7-8-16(22-2)15(17)13-14/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyJFVJDYXLZPLANG-UHFFFAOYSA-N
MW452.36 g/mol
LogP2.80
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide

N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 10718443) has the molecular formula C16H25IN2O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide
PubChem CID10718443
Molecular FormulaC16H25IN2O3S
Molecular Weight452.36 g/mol
Exact Mass452.06
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCN2CCCCCC2)cc1I
InChIInChI=1S/C16H25IN2O3S/c1-18(11-12-19-9-5-3-4-6-10-19)23(20,21)14-7-8-16(22-2)15(17)13-14/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyJFVJDYXLZPLANG-UHFFFAOYSA-N
XLogP2.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-3-iodo-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide (CID 10718443) is N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCN2CCCCCC2)cc1I.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is JFVJDYXLZPLANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IN2O3S/c1-18(11-12-19-9-5-3-4-6-10-19)23(20,21)14-7-8-16(22-2)15(17)13-14/h7-8,13H,3-6,9-12H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 452.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-iodo-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 10718443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).