N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide

C25H22ClN3O4S — CID 44581241

IUPACN-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3Cl)cn2)c2ccc(OC)nc2)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-32-21-10-12-22(13-11-21)34(30,31)29(20-9-14-25(33-2)28-16-20)17-19-8-7-18(15-27-19)23-5-3-4-6-24(23)26/h3-16H,17H2,1-2H3
InChIKeyMBRNYPCNGOLARI-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.21
Rot. Bonds8

About N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide

N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide (PubChem CID 44581241) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
PubChem CID44581241
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC NameN-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3Cl)cn2)c2ccc(OC)nc2)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-32-21-10-12-22(13-11-21)34(30,31)29(20-9-14-25(33-2)28-16-20)17-19-8-7-18(15-27-19)23-5-3-4-6-24(23)26/h3-16H,17H2,1-2H3
InChIKeyMBRNYPCNGOLARI-UHFFFAOYSA-N
XLogP5.21
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide (CID 44581241) is N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3Cl)cn2)c2ccc(OC)nc2)cc1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The InChIKey is MBRNYPCNGOLARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-32-21-10-12-22(13-11-21)34(30,31)29(20-9-14-25(33-2)28-16-20)17-19-8-7-18(15-27-19)23-5-3-4-6-24(23)26/h3-16H,17H2,1-2H3.
What are the key properties of N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide has a molecular weight of 495.99 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 44581241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).