2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide

C12H17N3O3S — CID 64897655

IUPAC2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide
SMILESCCC(COC)NS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3O3S/c1-3-10(8-18-2)15-19(16,17)12-5-4-9(7-13)6-11(12)14/h4-6,10,15H,3,8,14H2,1-2H3
InChIKeyGTNRHEDYQFZWDM-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.84
Rot. Bonds6

About 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide

2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide (PubChem CID 64897655) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide
PubChem CID64897655
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide
SMILESCCC(COC)NS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H17N3O3S/c1-3-10(8-18-2)15-19(16,17)12-5-4-9(7-13)6-11(12)14/h4-6,10,15H,3,8,14H2,1-2H3
InChIKeyGTNRHEDYQFZWDM-UHFFFAOYSA-N
XLogP0.84
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 64900647
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
2-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29273537
2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 86043312
5-(aminomethyl)-2-bromo-N-(1-methoxybutan-2-yl)furan-3-sulfonamide
CID 106068270
3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 115329434
2-amino-4-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 106152688
2-amino-4-bromo-N-(1-hydroxy-3-methoxypropan-2-yl)benzenesulfonamide
CID 106181731
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 103988819
2-amino-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153276
2-chloro-4-cyano-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103990107
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide (CID 64897655) is 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide is CCC(COC)NS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide?
The InChIKey is GTNRHEDYQFZWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-10(8-18-2)15-19(16,17)12-5-4-9(7-13)6-11(12)14/h4-6,10,15H,3,8,14H2,1-2H3.
What are the key properties of 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide?
2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide has a molecular weight of 283.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 64897655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).