4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide

C14H24N2O4S — CID 106006616

IUPAC4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCCOC(C)C)ccc1N
InChIInChI=1S/C14H24N2O4S/c1-11(2)20-9-5-4-8-16-21(17,18)12-6-7-13(15)14(10-12)19-3/h6-7,10-11,16H,4-5,8-9,15H2,1-3H3
InChIKeyLKSSUXFDPMDDAE-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.76
Rot. Bonds9

About 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide

4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide (PubChem CID 106006616) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
PubChem CID106006616
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCCOC(C)C)ccc1N
InChIInChI=1S/C14H24N2O4S/c1-11(2)20-9-5-4-8-16-21(17,18)12-6-7-13(15)14(10-12)19-3/h6-7,10-11,16H,4-5,8-9,15H2,1-3H3
InChIKeyLKSSUXFDPMDDAE-UHFFFAOYSA-N
XLogP1.76
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
CID 81438619
4-amino-N-[3-(methanesulfonamido)propyl]-3-methoxybenzenesulfonamide
CID 106333246
4-amino-3-methoxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81437876
4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
4-amino-N-but-3-ynyl-3-methoxybenzenesulfonamide
CID 81438222
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
4-amino-3-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466249
4-amino-3-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464967
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
3-amino-5-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006576
4-amino-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzenesulfonamide
CID 81438556

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide (CID 106006616) is 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide is COc1cc(S(=O)(=O)NCCCCOC(C)C)ccc1N.
What is the InChIKey of 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The InChIKey is LKSSUXFDPMDDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-11(2)20-9-5-4-8-16-21(17,18)12-6-7-13(15)14(10-12)19-3/h6-7,10-11,16H,4-5,8-9,15H2,1-3H3.
What are the key properties of 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide has a molecular weight of 316.42 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide is sourced from PubChem (CID 106006616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).