4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide

C13H16ClN3O3S — CID 2985083

IUPAC4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl
InChIInChI=1S/C13H16ClN3O3S/c1-20-13-9-11(3-4-12(13)14)21(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3
InChIKeyJWXSLYQQWPIPID-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.91
Rot. Bonds7

About 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide

4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide (PubChem CID 2985083) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide
PubChem CID2985083
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl
InChIInChI=1S/C13H16ClN3O3S/c1-20-13-9-11(3-4-12(13)14)21(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3
InChIKeyJWXSLYQQWPIPID-UHFFFAOYSA-N
XLogP1.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide (CID 2985083) is 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide?
The InChIKey is JWXSLYQQWPIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-20-13-9-11(3-4-12(13)14)21(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3.
What are the key properties of 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide?
4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide has a molecular weight of 329.81 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-imidazol-1-ylpropyl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 2985083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).