6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide

C28H31Cl4N3O4S — CID 58531354

IUPAC6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)cc(CN(CC(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C28H31Cl4N3O4S/c1-17(2)13-34(28(37)21-5-6-26(32)33-12-21)15-19-7-20(9-22(29)8-19)16-35(14-18(3)4)40(38,39)25-11-23(30)10-24(31)27(25)36/h5-12,17-18,36H,13-16H2,1-4H3
InChIKeyNQOTTXZHGVQCAB-UHFFFAOYSA-N
MW647.45 g/mol
LogP7.55
Rot. Bonds11

About 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide

6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide (PubChem CID 58531354) has the molecular formula C28H31Cl4N3O4S and a molecular weight of 647.45 g/mol. Its IUPAC name is 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide
PubChem CID58531354
Molecular FormulaC28H31Cl4N3O4S
Molecular Weight647.45 g/mol
Exact Mass645.08
IUPAC Name6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)cc(CN(CC(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C28H31Cl4N3O4S/c1-17(2)13-34(28(37)21-5-6-26(32)33-12-21)15-19-7-20(9-22(29)8-19)16-35(14-18(3)4)40(38,39)25-11-23(30)10-24(31)27(25)36/h5-12,17-18,36H,13-16H2,1-4H3
InChIKeyNQOTTXZHGVQCAB-UHFFFAOYSA-N
XLogP7.55
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.45
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide (CID 58531354) is 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide is CC(C)CN(Cc1cc(Cl)cc(CN(CC(C)C)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(=O)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide?
The InChIKey is NQOTTXZHGVQCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl4N3O4S/c1-17(2)13-34(28(37)21-5-6-26(32)33-12-21)15-19-7-20(9-22(29)8-19)16-35(14-18(3)4)40(38,39)25-11-23(30)10-24(31)27(25)36/h5-12,17-18,36H,13-16H2,1-4H3.
What are the key properties of 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide?
6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide has a molecular weight of 647.45 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[3-chloro-5-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]methyl]-N-(2-methylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 58531354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).