3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide

C20H24N2O4S — CID 171134203

IUPAC3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCCc2cccc(OC)c2)cc1C#N
InChIInChI=1S/C20H24N2O4S/c1-3-12-26-20-10-9-19(14-17(20)15-21)27(23,24)22-11-5-7-16-6-4-8-18(13-16)25-2/h4,6,8-10,13-14,22H,3,5,7,11-12H2,1-2H3
InChIKeyBWFGWKXAKJDMQX-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.27
Rot. Bonds10

About 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide

3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide (PubChem CID 171134203) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide
PubChem CID171134203
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCCc2cccc(OC)c2)cc1C#N
InChIInChI=1S/C20H24N2O4S/c1-3-12-26-20-10-9-19(14-17(20)15-21)27(23,24)22-11-5-7-16-6-4-8-18(13-16)25-2/h4,6,8-10,13-14,22H,3,5,7,11-12H2,1-2H3
InChIKeyBWFGWKXAKJDMQX-UHFFFAOYSA-N
XLogP3.27
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyano-4-ethoxy-N-propylbenzenesulfonamide
CID 171134169
3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 171134172
3-cyano-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 171134272
4-(butylsulfamoyl)-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 109058710
4-ethoxy-3-[3-(3-methoxyphenyl)propylsulfamoyl]benzamide
CID 171138861
3,4-dichloro-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3731467
3-cyano-N-(4-fluorophenyl)-4-propoxybenzenesulfonamide
CID 171134204
3-cyano-N,N-diethyl-4-propoxybenzenesulfonamide
CID 171138583
5-(benzenesulfonyl)-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 25180257
N-[3-(3-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28633429
N-[3-(3-chlorophenyl)propyl]-2,5-dimethoxybenzenesulfonamide
CID 141008380
methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate
CID 100759392

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide (CID 171134203) is 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCCCc2cccc(OC)c2)cc1C#N.
What is the InChIKey of 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide?
The InChIKey is BWFGWKXAKJDMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-12-26-20-10-9-19(14-17(20)15-21)27(23,24)22-11-5-7-16-6-4-8-18(13-16)25-2/h4,6,8-10,13-14,22H,3,5,7,11-12H2,1-2H3.
What are the key properties of 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide?
3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 171134203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).