N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide

C27H25FN2O4S — CID 42438893

IUPACN-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C27H25FN2O4S/c1-33-25-12-14-27(15-13-25)35(31,32)30(19-23-3-2-16-29-17-23)18-21-6-10-26(11-7-21)34-20-22-4-8-24(28)9-5-22/h2-17H,18-20H2,1H3
InChIKeyOTRAVLHBFYCOMJ-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.20
Rot. Bonds10

About N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide

N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 42438893) has the molecular formula C27H25FN2O4S and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID42438893
Molecular FormulaC27H25FN2O4S
Molecular Weight492.57 g/mol
Exact Mass492.15
IUPAC NameN-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C27H25FN2O4S/c1-33-25-12-14-27(15-13-25)35(31,32)30(19-23-3-2-16-29-17-23)18-21-6-10-26(11-7-21)34-20-22-4-8-24(28)9-5-22/h2-17H,18-20H2,1H3
InChIKeyOTRAVLHBFYCOMJ-UHFFFAOYSA-N
XLogP5.20
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 42248306
4-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 19844946
N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4825697
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 58025823
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587774
N-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110360820
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 42438893) is N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2cccnc2)cc1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is OTRAVLHBFYCOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4S/c1-33-25-12-14-27(15-13-25)35(31,32)30(19-23-3-2-16-29-17-23)18-21-6-10-26(11-7-21)34-20-22-4-8-24(28)9-5-22/h2-17H,18-20H2,1H3.
What are the key properties of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide?
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 492.57 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 42438893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).