N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide

C16H17ClINO3S2 — CID 3981315

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1I
InChIInChI=1S/C16H17ClINO3S2/c1-22-16-7-6-13(10-15(16)18)24(20,21)19-8-9-23-11-12-4-2-3-5-14(12)17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyHUQIRAFIHMRBPQ-UHFFFAOYSA-N
MW497.81 g/mol
LogP4.16
Rot. Bonds8

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide (PubChem CID 3981315) has the molecular formula C16H17ClINO3S2 and a molecular weight of 497.81 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide
PubChem CID3981315
Molecular FormulaC16H17ClINO3S2
Molecular Weight497.81 g/mol
Exact Mass496.94
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1I
InChIInChI=1S/C16H17ClINO3S2/c1-22-16-7-6-13(10-15(16)18)24(20,21)19-8-9-23-11-12-4-2-3-5-14(12)17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyHUQIRAFIHMRBPQ-UHFFFAOYSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide
CID 8813934
3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
CID 2287405
2,5-dichloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126034786
N-(2-ethylsulfanylethyl)-3,4-dimethoxybenzenesulfonamide
CID 3376302
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3829648
5-[(2-chlorophenyl)methylsulfamoyl]-2-methoxybenzamide
CID 34029898
3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 8813776
3-chloro-N-[(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 3299523
3-iodo-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 1289218
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126035196
3,4-dichloro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 26948553
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
CID 4647727

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide (CID 3981315) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1I.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide?
The InChIKey is HUQIRAFIHMRBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO3S2/c1-22-16-7-6-13(10-15(16)18)24(20,21)19-8-9-23-11-12-4-2-3-5-14(12)17/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide has a molecular weight of 497.81 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3981315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).