6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide

C13H19N3O4S — CID 150003740

IUPAC6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide
SMILESCOC(C)(C)CCOc1ccc(N)c(S(N)(=O)=O)c1C#N
InChIInChI=1S/C13H19N3O4S/c1-13(2,19-3)6-7-20-11-5-4-10(15)12(9(11)8-14)21(16,17)18/h4-5H,6-7,15H2,1-3H3,(H2,16,17,18)
InChIKeyDBVLXGOLMVMEBL-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.98
Rot. Bonds6

About 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide

6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide (PubChem CID 150003740) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide.

Molecular Properties

Compound Name6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide
PubChem CID150003740
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide
SMILESCOC(C)(C)CCOc1ccc(N)c(S(N)(=O)=O)c1C#N
InChIInChI=1S/C13H19N3O4S/c1-13(2,19-3)6-7-20-11-5-4-10(15)12(9(11)8-14)21(16,17)18/h4-5H,6-7,15H2,1-3H3,(H2,16,17,18)
InChIKeyDBVLXGOLMVMEBL-UHFFFAOYSA-N
XLogP0.98
TPSA128.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile
CID 106665631
6-amino-2-cyano-3-ethoxybenzenesulfonic acid
CID 154186892
6-amino-2-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 151930753
4-(3-methoxy-3-methylbutoxy)pyridin-3-amine
CID 106664857
5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020699
1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
CID 103032711
2,3-dichloro-4-(3-cyano-3-methylbutoxy)benzenesulfonamide
CID 82913408
2-ethoxy-4-(3-methoxy-3-methylbutoxy)aniline
CID 106664929
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
CID 82915040
4-amino-1-ethyl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 100773151
3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline
CID 103032548
2-chloro-6-(3-methoxy-3-methylbutoxy)aniline
CID 106664854

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide?
The IUPAC name of 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide (CID 150003740) is 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide.
What is the SMILES notation for 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide?
The canonical SMILES for 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide is COC(C)(C)CCOc1ccc(N)c(S(N)(=O)=O)c1C#N.
What is the InChIKey of 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide?
The InChIKey is DBVLXGOLMVMEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,19-3)6-7-20-11-5-4-10(15)12(9(11)8-14)21(16,17)18/h4-5H,6-7,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide?
6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-cyano-3-(3-methoxy-3-methylbutoxy)benzenesulfonamide is sourced from PubChem (CID 150003740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).