3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide

C12H20N2O3S — CID 29269773

IUPAC3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C12H20N2O3S/c1-4-9(5-2)14-18(15,16)10-6-7-12(17-3)11(13)8-10/h6-9,14H,4-5,13H2,1-3H3
InChIKeyMEKLNGMVVIQAKJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.74
Rot. Bonds6

About 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide

3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide (PubChem CID 29269773) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
PubChem CID29269773
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C12H20N2O3S/c1-4-9(5-2)14-18(15,16)10-6-7-12(17-3)11(13)8-10/h6-9,14H,4-5,13H2,1-3H3
InChIKeyMEKLNGMVVIQAKJ-UHFFFAOYSA-N
XLogP1.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1-cyclopropylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 63996216
3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 114160385
3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
4-methoxy-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032010
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
4-amino-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 43257004
3-amino-4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 43111821
3-amino-4-methoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 30058768
3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 115329434
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
2-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29273537
4-amino-3-methoxy-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 81438617

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide (CID 29269773) is 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is MEKLNGMVVIQAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-9(5-2)14-18(15,16)10-6-7-12(17-3)11(13)8-10/h6-9,14H,4-5,13H2,1-3H3.
What are the key properties of 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide?
3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 29269773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).