3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide

C17H19N3O3S — CID 133310187

IUPAC3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
SMILESCC(C)Oc1ccc(CNc2ccc(S(N)(=O)=O)cc2C#N)cc1
InChIInChI=1S/C17H19N3O3S/c1-12(2)23-15-5-3-13(4-6-15)11-20-17-8-7-16(24(19,21)22)9-14(17)10-18/h3-9,12,20H,11H2,1-2H3,(H2,19,21,22)
InChIKeyPVFSSJUVHBFKPF-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.60
Rot. Bonds6

About 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide

3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide (PubChem CID 133310187) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
PubChem CID133310187
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
SMILESCC(C)Oc1ccc(CNc2ccc(S(N)(=O)=O)cc2C#N)cc1
InChIInChI=1S/C17H19N3O3S/c1-12(2)23-15-5-3-13(4-6-15)11-20-17-8-7-16(24(19,21)22)9-14(17)10-18/h3-9,12,20H,11H2,1-2H3,(H2,19,21,22)
InChIKeyPVFSSJUVHBFKPF-UHFFFAOYSA-N
XLogP2.60
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.60
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-[(3-fluorophenyl)methylamino]benzenesulfonamide
CID 133310631
3-cyano-4-[3-(4-methoxyphenyl)butylamino]benzenesulfonamide
CID 133353575
4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780519
3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide
CID 133316872
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
3-cyano-4-[2-(2-propan-2-ylphenoxy)ethylamino]benzenesulfonamide
CID 133322160
1-(2-cyano-4-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 78894585
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
CID 75374034
4-chloro-3-[(4-methoxyphenyl)methylamino]benzenesulfonamide
CID 43745796
2-(2-cyano-4-sulfamoylanilino)-N-propylacetamide
CID 133383062

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide (CID 133310187) is 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide is CC(C)Oc1ccc(CNc2ccc(S(N)(=O)=O)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is PVFSSJUVHBFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12(2)23-15-5-3-13(4-6-15)11-20-17-8-7-16(24(19,21)22)9-14(17)10-18/h3-9,12,20H,11H2,1-2H3,(H2,19,21,22).
What are the key properties of 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide?
3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 133310187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).