4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide

C15H22N2O3S — CID 81441291

IUPAC4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2CC3CCC2C3)ccc1N
InChIInChI=1S/C15H22N2O3S/c1-20-15-8-13(4-5-14(15)16)21(18,19)17-9-12-7-10-2-3-11(12)6-10/h4-5,8,10-12,17H,2-3,6-7,9,16H2,1H3
InChIKeyKCVGEAVZQOXTGN-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.99
Rot. Bonds5

About 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide

4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide (PubChem CID 81441291) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide
PubChem CID81441291
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2CC3CCC2C3)ccc1N
InChIInChI=1S/C15H22N2O3S/c1-20-15-8-13(4-5-14(15)16)21(18,19)17-9-12-7-10-2-3-11(12)6-10/h4-5,8,10-12,17H,2-3,6-7,9,16H2,1H3
InChIKeyKCVGEAVZQOXTGN-UHFFFAOYSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide (CID 81441291) is 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCC2CC3CCC2C3)ccc1N.
What is the InChIKey of 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide?
The InChIKey is KCVGEAVZQOXTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-20-15-8-13(4-5-14(15)16)21(18,19)17-9-12-7-10-2-3-11(12)6-10/h4-5,8,10-12,17H,2-3,6-7,9,16H2,1H3.
What are the key properties of 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide?
4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 81441291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).