N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide

C15H16INO3S2 — CID 166338488

IUPACN-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide
SMILESO=S(=O)(NCCc1ccc2c(c1)CCOC2)c1sccc1I
InChIInChI=1S/C15H16INO3S2/c16-14-5-8-21-15(14)22(18,19)17-6-3-11-1-2-13-10-20-7-4-12(13)9-11/h1-2,5,8-9,17H,3-4,6-7,10H2
InChIKeyVWDUGSPCCWBXQU-UHFFFAOYSA-N
MW449.34 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide

N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide (PubChem CID 166338488) has the molecular formula C15H16INO3S2 and a molecular weight of 449.34 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide
PubChem CID166338488
Molecular FormulaC15H16INO3S2
Molecular Weight449.34 g/mol
Exact Mass448.96
IUPAC NameN-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide
SMILESO=S(=O)(NCCc1ccc2c(c1)CCOC2)c1sccc1I
InChIInChI=1S/C15H16INO3S2/c16-14-5-8-21-15(14)22(18,19)17-6-3-11-1-2-13-10-20-7-4-12(13)9-11/h1-2,5,8-9,17H,3-4,6-7,10H2
InChIKeyVWDUGSPCCWBXQU-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide
CID 165470533
N-[2-(4-aminophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 120715722
1-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]piperazine
CID 117368763
5-[2-(dimethylsulfamoylamino)ethyl]-2,3-dihydro-1-benzofuran
CID 110792417
N-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]thiophene-2-sulfonamide
CID 110788681
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-4-fluorobenzenesulfonamide
CID 110790458
N-[2-(3,4-dichlorophenyl)ethyl]thiophene-2-sulfonamide
CID 3810708
N-(3,4-dihydro-1H-isochromen-6-yl)-3,5-difluorobenzenesulfonamide
CID 167934200
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890289
N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 9188640
N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890531
N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxamide
CID 166309815

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide (CID 166338488) is N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide is O=S(=O)(NCCc1ccc2c(c1)CCOC2)c1sccc1I.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide?
The InChIKey is VWDUGSPCCWBXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO3S2/c16-14-5-8-21-15(14)22(18,19)17-6-3-11-1-2-13-10-20-7-4-12(13)9-11/h1-2,5,8-9,17H,3-4,6-7,10H2.
What are the key properties of N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide?
N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide has a molecular weight of 449.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide is sourced from PubChem (CID 166338488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).