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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Related Compounds

N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 58531645
2-[(6-chloropyridine-3-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 62032806
6-chloro-N-ethyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 43243478
4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(3,5-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 58531419
N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531430
4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide
CID 58531640
N,N-bis(2-amino-2-oxoethyl)-6-chloropyridine-3-carboxamide
CID 62923762
6-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 9417730
1-N,1-N,4-N,4-N-tetrakis(2-methylpropyl)benzene-1,4-dicarboxamide
CID 3616296
N-benzyl-3,5-dichloro-2-hydroxy-N-[(3-phenylphenyl)methyl]benzenesulfonamide
CID 146545797
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-4-methylbenzamide
CID 66616547
N-butan-2-yl-6-chloro-N-ethylpyridine-3-carboxamide
CID 43274567

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).