3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

C21H18ClN3O3S — CID 19844895

IUPAC3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCOc1c(C#N)cccc1CN(Cc1ccncc1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O3S/c1-28-21-17(13-23)4-2-5-18(21)15-25(14-16-8-10-24-11-9-16)29(26,27)20-7-3-6-19(22)12-20/h2-12H,14-15H2,1H3
InChIKeyYCBDKVKFSOPUDT-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.01
Rot. Bonds7

About 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 19844895) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID19844895
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCOc1c(C#N)cccc1CN(Cc1ccncc1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O3S/c1-28-21-17(13-23)4-2-5-18(21)15-25(14-16-8-10-24-11-9-16)29(26,27)20-7-3-6-19(22)12-20/h2-12H,14-15H2,1H3
InChIKeyYCBDKVKFSOPUDT-UHFFFAOYSA-N
XLogP4.01
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3,4-dichloro-N-[(2-cyanophenyl)methyl]benzenesulfonamide
CID 2695360
2-cyano-N-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 43420467
4-(3-chloro-2-cyanophenoxy)-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 6733371
N-ethyl-3-(2-methylpyrazol-3-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 171907244
3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
4-methoxy-N-(2-methoxyethyl)-3,5-dimethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 52906847
3-chloro-2-methoxybenzonitrile
CID 82652815
2,4-dichloro-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 23988205
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
N-[1-[4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]ethenyl]-3-chlorobenzenesulfonamide
CID 143874400
2-[benzyl-(3-chlorophenyl)sulfonylamino]-N,N-diethylacetamide
CID 7917886

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 19844895) is 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is COc1c(C#N)cccc1CN(Cc1ccncc1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is YCBDKVKFSOPUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-28-21-17(13-23)4-2-5-18(21)15-25(14-16-8-10-24-11-9-16)29(26,27)20-7-3-6-19(22)12-20/h2-12H,14-15H2,1H3.
What are the key properties of 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 427.91 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 19844895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).