N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide

C38H34F6I2N2O6S2 — CID 159711762

IUPACN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide
SMILESC=CCCS(=O)(=O)Nc1c(OCC=C)cc(F)c(F)c1Cc1ccc(I)cc1F.O=S1(=O)CC/C=C/COc2cc(F)c(F)c(Cc3ccc(I)cc3F)c2N1
InChIInChI=1S/C20H19F3INO3S.C18H15F3INO3S/c1-3-5-9-29(26,27)25-20-15(10-13-6-7-14(24)11-16(13)21)19(23)17(22)12-18(20)28-8-4-2;19-14-9-12(22)5-4-11(14)8-13-17(21)15(20)10-16-18(13)23-27(24,25)7-3-1-2-6-26-16/h3-4,6-7,11-12,25H,1-2,5,8-10H2;1-2,4-5,9-10,23H,3,6-8H2/b;2-1+
InChIKeyMYXSRSHBNUVLPK-WLHGVMLRSA-N
MW1046.63 g/mol
LogP9.56
Rot. Bonds12

About N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide (PubChem CID 159711762) has the molecular formula C38H34F6I2N2O6S2 and a molecular weight of 1046.63 g/mol. Its IUPAC name is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide
PubChem CID159711762
Molecular FormulaC38H34F6I2N2O6S2
Molecular Weight1046.63 g/mol
Exact Mass1045.99
IUPAC NameN-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide
SMILESC=CCCS(=O)(=O)Nc1c(OCC=C)cc(F)c(F)c1Cc1ccc(I)cc1F.O=S1(=O)CC/C=C/COc2cc(F)c(F)c(Cc3ccc(I)cc3F)c2N1
InChIInChI=1S/C20H19F3INO3S.C18H15F3INO3S/c1-3-5-9-29(26,27)25-20-15(10-13-6-7-14(24)11-16(13)21)19(23)17(22)12-18(20)28-8-4-2;19-14-9-12(22)5-4-11(14)8-13-17(21)15(20)10-16-18(13)23-27(24,25)7-3-1-2-6-26-16/h3-4,6-7,11-12,25H,1-2,5,8-10H2;1-2,4-5,9-10,23H,3,6-8H2/b;2-1+
InChIKeyMYXSRSHBNUVLPK-WLHGVMLRSA-N
XLogP9.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.63
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide with MolForge

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Related Compounds

N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 157133924
(5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
CID 51355931
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide
CID 162165267
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[ethyl(methyl)amino]ethanesulfonamide
CID 58133017
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[2-(dimethylamino)ethylamino]ethanesulfonamide
CID 58133059
(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide
CID 158323385
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]cyclopropane-1-sulfonamide
CID 58133010
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide
CID 58133055
1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
CID 58133125
1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
CID 157168509
2-N-[(1-but-3-enylcyclopropyl)sulfamoyl]-4,5-difluoro-3-N-(2-fluoro-4-iodophenyl)-1-N-methylbenzene-1,2,3-triamine
CID 24765357
N-[7-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]-3-methyl-1,2-benzoxazol-5-yl]cyclopropanesulfonamide
CID 59636578

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide?
The IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide (CID 159711762) is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide.
What is the SMILES notation for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide?
The canonical SMILES for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide is C=CCCS(=O)(=O)Nc1c(OCC=C)cc(F)c(F)c1Cc1ccc(I)cc1F.O=S1(=O)CC/C=C/COc2cc(F)c(F)c(Cc3ccc(I)cc3F)c2N1.
What is the InChIKey of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide?
The InChIKey is MYXSRSHBNUVLPK-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H19F3INO3S.C18H15F3INO3S/c1-3-5-9-29(26,27)25-20-15(10-13-6-7-14(24)11-16(13)21)19(23)17(22)12-18(20)28-8-4-2;19-14-9-12(22)5-4-11(14)8-13-17(21)15(20)10-16-18(13)23-27(24,25)7-3-1-2-6-26-16/h3-4,6-7,11-12,25H,1-2,5,8-10H2;1-2,4-5,9-10,23H,3,6-8H2/b;2-1+.
What are the key properties of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide?
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide has a molecular weight of 1046.63 g/mol, XLogP of 9.56, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide is sourced from PubChem (CID 159711762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).