3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide

C24H22Cl3N3O5S — CID 59943232

IUPAC3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C24H22Cl3N3O5S/c1-13-3-6-16(7-4-13)36(34,35)30-14(2)9-23(32)28-20-12-22(31)21(11-19(20)27)29-24(33)15-5-8-17(25)18(26)10-15/h3-8,10-12,14,30-31H,9H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyFBWVHFMWKOHICY-UHFFFAOYSA-N
MW570.88 g/mol
LogP5.61
Rot. Bonds8

About 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide (PubChem CID 59943232) has the molecular formula C24H22Cl3N3O5S and a molecular weight of 570.88 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide
PubChem CID59943232
Molecular FormulaC24H22Cl3N3O5S
Molecular Weight570.88 g/mol
Exact Mass569.03
IUPAC Name3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C24H22Cl3N3O5S/c1-13-3-6-16(7-4-13)36(34,35)30-14(2)9-23(32)28-20-12-22(31)21(11-19(20)27)29-24(33)15-5-8-17(25)18(26)10-15/h3-8,10-12,14,30-31H,9H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyFBWVHFMWKOHICY-UHFFFAOYSA-N
XLogP5.61
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.88
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide (CID 59943232) is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide is Cc1ccc(S(=O)(=O)NC(C)CC(=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-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide?
The InChIKey is FBWVHFMWKOHICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O5S/c1-13-3-6-16(7-4-13)36(34,35)30-14(2)9-23(32)28-20-12-22(31)21(11-19(20)27)29-24(33)15-5-8-17(25)18(26)10-15/h3-8,10-12,14,30-31H,9H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide?
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide has a molecular weight of 570.88 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide is sourced from PubChem (CID 59943232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).