2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide

C23H21Cl3N4O5S — CID 59943234

IUPAC2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cc(Cl)nc(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C23H21Cl3N4O5S/c1-12-3-5-15(6-4-12)36(34,35)30-13(2)7-22(32)27-17-11-19(31)18(10-16(17)24)28-23(33)14-8-20(25)29-21(26)9-14/h3-6,8-11,13,30-31H,7H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyQFIDFYBTUKIBCT-UHFFFAOYSA-N
MW571.87 g/mol
LogP5.00
Rot. Bonds8

About 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide

2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide (PubChem CID 59943234) has the molecular formula C23H21Cl3N4O5S and a molecular weight of 571.87 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide
PubChem CID59943234
Molecular FormulaC23H21Cl3N4O5S
Molecular Weight571.87 g/mol
Exact Mass570.03
IUPAC Name2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cc(Cl)nc(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C23H21Cl3N4O5S/c1-12-3-5-15(6-4-12)36(34,35)30-13(2)7-22(32)27-17-11-19(31)18(10-16(17)24)28-23(33)14-8-20(25)29-21(26)9-14/h3-6,8-11,13,30-31H,7H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyQFIDFYBTUKIBCT-UHFFFAOYSA-N
XLogP5.00
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.87
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide
CID 59943232
N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide
CID 59943240
N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide
CID 59943230
N-(2-chloro-4-methylphenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 26637625
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
CID 43242416
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 126205366
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
N-[4-[(3-bromo-2-methylpropanoyl)amino]-5-chloro-2-hydroxyphenyl]-3,4-dichlorobenzamide
CID 21343973
N-(2-chloro-4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 26637724
(2S)-N-(2,5-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 41329496
N-[2-chloro-5-hydroxy-4-[(4-methylbenzoyl)amino]phenyl]-2,4-difluorobenzamide
CID 23562051

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide (CID 59943234) is 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide is Cc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cc(Cl)nc(Cl)c3)cc2Cl)cc1.
What is the InChIKey of 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide?
The InChIKey is QFIDFYBTUKIBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O5S/c1-12-3-5-15(6-4-12)36(34,35)30-13(2)7-22(32)27-17-11-19(31)18(10-16(17)24)28-23(33)14-8-20(25)29-21(26)9-14/h3-6,8-11,13,30-31H,7H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide?
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide has a molecular weight of 571.87 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 59943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).