2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide

C24H25F2IN4O5S — CID 70791295

IUPAC2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
SMILESCN(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(=O)NCCCO)c1
InChIInChI=1S/C24H25F2IN4O5S/c1-31(2)37(34,35)30-17-5-3-6-18(14-17)36-22-12-15(25)11-21(23(22)24(33)28-9-4-10-32)29-20-8-7-16(27)13-19(20)26/h3,5-8,11-14,29-30,32H,4,9-10H2,1-2H3,(H,28,33)
InChIKeyKJQJPPVNQZTJCJ-UHFFFAOYSA-N
MW646.45 g/mol
LogP4.44
Rot. Bonds11

About 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide

2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide (PubChem CID 70791295) has the molecular formula C24H25F2IN4O5S and a molecular weight of 646.45 g/mol. Its IUPAC name is 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide.

Molecular Properties

Compound Name2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
PubChem CID70791295
Molecular FormulaC24H25F2IN4O5S
Molecular Weight646.45 g/mol
Exact Mass646.06
IUPAC Name2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
SMILESCN(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(=O)NCCCO)c1
InChIInChI=1S/C24H25F2IN4O5S/c1-31(2)37(34,35)30-17-5-3-6-18(14-17)36-22-12-15(25)11-21(23(22)24(33)28-9-4-10-32)29-20-8-7-16(27)13-19(20)26/h3,5-8,11-14,29-30,32H,4,9-10H2,1-2H3,(H,28,33)
InChIKeyKJQJPPVNQZTJCJ-UHFFFAOYSA-N
XLogP4.44
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.45
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
CID 52913947
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 67074488
N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67073699

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide?
The IUPAC name of 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide (CID 70791295) is 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide.
What is the SMILES notation for 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide?
The canonical SMILES for 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide is CN(C)S(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(=O)NCCCO)c1.
What is the InChIKey of 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide?
The InChIKey is KJQJPPVNQZTJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2IN4O5S/c1-31(2)37(34,35)30-17-5-3-6-18(14-17)36-22-12-15(25)11-21(23(22)24(33)28-9-4-10-32)29-20-8-7-16(27)13-19(20)26/h3,5-8,11-14,29-30,32H,4,9-10H2,1-2H3,(H,28,33).
What are the key properties of 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide?
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide has a molecular weight of 646.45 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide is sourced from PubChem (CID 70791295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).