3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide

C18H21N3O3S — CID 133353575

IUPAC3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide
SMILESCOc1ccc(C(C)CCNc2ccc(S(N)(=O)=O)cc2C#N)cc1
InChIInChI=1S/C18H21N3O3S/c1-13(14-3-5-16(24-2)6-4-14)9-10-21-18-8-7-17(25(20,22)23)11-15(18)12-19/h3-8,11,13,21H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyOYISIZLDVDFZGX-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.82
Rot. Bonds7

About 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide

3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide (PubChem CID 133353575) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide
PubChem CID133353575
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide
SMILESCOc1ccc(C(C)CCNc2ccc(S(N)(=O)=O)cc2C#N)cc1
InChIInChI=1S/C18H21N3O3S/c1-13(14-3-5-16(24-2)6-4-14)9-10-21-18-8-7-17(25(20,22)23)11-15(18)12-19/h3-8,11,13,21H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyOYISIZLDVDFZGX-UHFFFAOYSA-N
XLogP2.82
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-4-[2-(4-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
CID 133317459
3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
CID 133310187
3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
CID 133322160
3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide
CID 71996747
3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide
CID 71871110
2-(2-cyano-4-sulfamoylanilino)-N-propylacetamide
CID 133383062
[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 7761243
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
2-[1-(4-methoxyphenyl)ethylamino]-5-methylbenzonitrile
CID 107927606
4-(methanesulfonamido)-3-(4-methoxyphenyl)sulfanylbenzenesulfonamide
CID 19594478
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide (CID 133353575) is 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide is COc1ccc(C(C)CCNc2ccc(S(N)(=O)=O)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide?
The InChIKey is OYISIZLDVDFZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(14-3-5-16(24-2)6-4-14)9-10-21-18-8-7-17(25(20,22)23)11-15(18)12-19/h3-8,11,13,21H,9-10H2,1-2H3,(H2,20,22,23).
What are the key properties of 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide?
3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide has a molecular weight of 359.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide is sourced from PubChem (CID 133353575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).