N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide

C14H13FINO2S — CID 3682608

IUPACN-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide
SMILESCc1ccc(F)cc1CNS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C14H13FINO2S/c1-10-2-3-12(15)8-11(10)9-17-20(18,19)14-6-4-13(16)5-7-14/h2-8,17H,9H2,1H3
InChIKeyQDQUUHVHNASUDN-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.22
Rot. Bonds4

About N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide

N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide (PubChem CID 3682608) has the molecular formula C14H13FINO2S and a molecular weight of 405.23 g/mol. Its IUPAC name is N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide
PubChem CID3682608
Molecular FormulaC14H13FINO2S
Molecular Weight405.23 g/mol
Exact Mass404.97
IUPAC NameN-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide
SMILESCc1ccc(F)cc1CNS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C14H13FINO2S/c1-10-2-3-12(15)8-11(10)9-17-20(18,19)14-6-4-13(16)5-7-14/h2-8,17H,9H2,1H3
InChIKeyQDQUUHVHNASUDN-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide
CID 3673716
4-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110780979
N-[(2-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3835603
4-iodo-N-[2-[(4-iodophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820100
N-[(2,5-dimethylphenyl)methyl]benzenesulfonamide;hydrochloride
CID 142645086
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-iodobenzenesulfonamide
CID 5008232
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 39620815
3-chloro-N-[(2,5-difluorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 25047062
4-iodo-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663707
N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 3829600

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide?
The IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide (CID 3682608) is N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide.
What is the SMILES notation for N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide?
The canonical SMILES for N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide is Cc1ccc(F)cc1CNS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide?
The InChIKey is QDQUUHVHNASUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FINO2S/c1-10-2-3-12(15)8-11(10)9-17-20(18,19)14-6-4-13(16)5-7-14/h2-8,17H,9H2,1H3.
What are the key properties of N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide?
N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide has a molecular weight of 405.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide is sourced from PubChem (CID 3682608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).