3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide

C32H37Cl3N2O6S — CID 59940425

IUPAC3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
SMILESCCCCCCC(C)COc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C32H37Cl3N2O6S/c1-4-6-7-8-9-20(3)19-43-22-11-13-23(14-12-22)44(41,42)30(5-2)32(40)36-27-18-29(38)28(17-26(27)35)37-31(39)21-10-15-24(33)25(34)16-21/h10-18,20,30,38H,4-9,19H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyBSCKYOZVFNMDGI-UHFFFAOYSA-N
MW684.08 g/mol
LogP8.78
Rot. Bonds15

About 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide (PubChem CID 59940425) has the molecular formula C32H37Cl3N2O6S and a molecular weight of 684.08 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
PubChem CID59940425
Molecular FormulaC32H37Cl3N2O6S
Molecular Weight684.08 g/mol
Exact Mass682.14
IUPAC Name3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
SMILESCCCCCCC(C)COc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C32H37Cl3N2O6S/c1-4-6-7-8-9-20(3)19-43-22-11-13-23(14-12-22)44(41,42)30(5-2)32(40)36-27-18-29(38)28(17-26(27)35)37-31(39)21-10-15-24(33)25(34)16-21/h10-18,20,30,38H,4-9,19H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyBSCKYOZVFNMDGI-UHFFFAOYSA-N
XLogP8.78
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.08
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide
CID 20576465
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide
CID 59940438
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
CID 22955775
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
CID 20742621
4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide
CID 20742613
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide
CID 54288614
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
N-[4-[(3-bromo-2-methylpropanoyl)amino]-5-chloro-2-hydroxyphenyl]-3,4-dichlorobenzamide
CID 21343973
N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 90889339
sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate
CID 157276135

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide (CID 59940425) is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide is CCCCCCC(C)COc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)cc1.
What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide?
The InChIKey is BSCKYOZVFNMDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl3N2O6S/c1-4-6-7-8-9-20(3)19-43-22-11-13-23(14-12-22)44(41,42)30(5-2)32(40)36-27-18-29(38)28(17-26(27)35)37-31(39)21-10-15-24(33)25(34)16-21/h10-18,20,30,38H,4-9,19H2,1-3H3,(H,36,40)(H,37,39).
What are the key properties of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide?
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide has a molecular weight of 684.08 g/mol, XLogP of 8.78, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide is sourced from PubChem (CID 59940425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).