4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide

C13H18N4O3S — CID 81440827

IUPAC4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC(C)Cn2ccnc2)ccc1N
InChIInChI=1S/C13H18N4O3S/c1-10(8-17-6-5-15-9-17)16-21(18,19)11-3-4-12(14)13(7-11)20-2/h3-7,9-10,16H,8,14H2,1-2H3
InChIKeyXJAPBSSXLOUAKR-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.84
Rot. Bonds6

About 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide

4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide (PubChem CID 81440827) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide
PubChem CID81440827
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC(C)Cn2ccnc2)ccc1N
InChIInChI=1S/C13H18N4O3S/c1-10(8-17-6-5-15-9-17)16-21(18,19)11-3-4-12(14)13(7-11)20-2/h3-7,9-10,16H,8,14H2,1-2H3
InChIKeyXJAPBSSXLOUAKR-UHFFFAOYSA-N
XLogP0.84
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.84
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

3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479595
4-(1-aminoethyl)-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61480807
4-amino-3-methoxy-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 81437934
2-amino-4-bromo-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479287
N-(1-imidazol-1-ylpropan-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 61480854
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
3-amino-5-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 63322492
4-amino-2-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479552
4-amino-N-(dicyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438751
5-amino-2-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479509
3-amino-4-methyl-N-(1-pyrazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61459524
4-amino-3-methoxy-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 81438617

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide (CID 81440827) is 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NC(C)Cn2ccnc2)ccc1N.
What is the InChIKey of 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide?
The InChIKey is XJAPBSSXLOUAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-10(8-17-6-5-15-9-17)16-21(18,19)11-3-4-12(14)13(7-11)20-2/h3-7,9-10,16H,8,14H2,1-2H3.
What are the key properties of 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide?
4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 81440827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).