2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride

C26H24Cl3N3O6S2 — CID 158526990

IUPAC2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccnc2Cl)cc1.O=S(=O)(Cl)c1cccnc1Cl
InChIInChI=1S/C21H21ClN2O4S.C5H3Cl2NO2S/c1-27-18-9-5-16(6-10-18)14-24(15-17-7-11-19(28-2)12-8-17)29(25,26)20-4-3-13-23-21(20)22;6-5-4(11(7,9)10)2-1-3-8-5/h3-13H,14-15H2,1-2H3;1-3H
InChIKeyHMXBZQZPGJBWCN-UHFFFAOYSA-N
MW644.99 g/mol
LogP5.81
Rot. Bonds9

About 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride

2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride (PubChem CID 158526990) has the molecular formula C26H24Cl3N3O6S2 and a molecular weight of 644.99 g/mol. Its IUPAC name is 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride.

Molecular Properties

Compound Name2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride
PubChem CID158526990
Molecular FormulaC26H24Cl3N3O6S2
Molecular Weight644.99 g/mol
Exact Mass643.02
IUPAC Name2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccnc2Cl)cc1.O=S(=O)(Cl)c1cccnc1Cl
InChIInChI=1S/C21H21ClN2O4S.C5H3Cl2NO2S/c1-27-18-9-5-16(6-10-18)14-24(15-17-7-11-19(28-2)12-8-17)29(25,26)20-4-3-13-23-21(20)22;6-5-4(11(7,9)10)2-1-3-8-5/h3-13H,14-15H2,1-2H3;1-3H
InChIKeyHMXBZQZPGJBWCN-UHFFFAOYSA-N
XLogP5.81
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-ethyl-N-(2-methoxyethyl)pyridine-3-sulfonamide
CID 54948785
2-chloro-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-sulfonamide
CID 43564507
2-chloro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]pyridine-3-sulfonamide
CID 61052637
2-chloro-N-(2-ethoxyethyl)-N-ethylpyridine-3-sulfonamide
CID 55226922
2-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)pyridine-3-sulfonamide
CID 61046666
2-chloro-N-[(3,5-dichlorophenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 61047622
2-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 61052630
2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60631218
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]boronic acid
CID 140751938
N,N-bis[(4-methoxyphenyl)methyl]-2-propan-2-ylpyridine-4-sulfonamide
CID 155068946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride?
The IUPAC name of 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride (CID 158526990) is 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride.
What is the SMILES notation for 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride?
The canonical SMILES for 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccnc2Cl)cc1.O=S(=O)(Cl)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride?
The InChIKey is HMXBZQZPGJBWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S.C5H3Cl2NO2S/c1-27-18-9-5-16(6-10-18)14-24(15-17-7-11-19(28-2)12-8-17)29(25,26)20-4-3-13-23-21(20)22;6-5-4(11(7,9)10)2-1-3-8-5/h3-13H,14-15H2,1-2H3;1-3H.
What are the key properties of 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride?
2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride has a molecular weight of 644.99 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide;2-chloropyridine-3-sulfonyl chloride is sourced from PubChem (CID 158526990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).