2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride

C24H22ClIN4O6S2 — CID 160510765

IUPAC2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)Cl)ccc(I)c2C2=NCN=N2)cc1
InChIInChI=1S/C24H22ClIN4O6S2/c1-35-18-7-3-16(4-8-18)13-30(14-17-5-9-19(36-2)10-6-17)38(33,34)23-21(37(25,31)32)12-11-20(26)22(23)24-27-15-28-29-24/h3-12H,13-15H2,1-2H3
InChIKeyYZQBFHUZKRQYPE-UHFFFAOYSA-N
MW688.95 g/mol
LogP4.80
Rot. Bonds10

About 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride

2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride (PubChem CID 160510765) has the molecular formula C24H22ClIN4O6S2 and a molecular weight of 688.95 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride
PubChem CID160510765
Molecular FormulaC24H22ClIN4O6S2
Molecular Weight688.95 g/mol
Exact Mass687.97
IUPAC Name2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)Cl)ccc(I)c2C2=NCN=N2)cc1
InChIInChI=1S/C24H22ClIN4O6S2/c1-35-18-7-3-16(4-8-18)13-30(14-17-5-9-19(36-2)10-6-17)38(33,34)23-21(37(25,31)32)12-11-20(26)22(23)24-27-15-28-29-24/h3-12H,13-15H2,1-2H3
InChIKeyYZQBFHUZKRQYPE-UHFFFAOYSA-N
XLogP4.80
TPSA127.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.95
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride?
The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride (CID 160510765) is 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride?
The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)Cl)ccc(I)c2C2=NCN=N2)cc1.
What is the InChIKey of 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride?
The InChIKey is YZQBFHUZKRQYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClIN4O6S2/c1-35-18-7-3-16(4-8-18)13-30(14-17-5-9-19(36-2)10-6-17)38(33,34)23-21(37(25,31)32)12-11-20(26)22(23)24-27-15-28-29-24/h3-12H,13-15H2,1-2H3.
What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride?
2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride has a molecular weight of 688.95 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)benzenesulfonyl chloride is sourced from PubChem (CID 160510765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).