4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide

C14H18ClN3O2S — CID 10404201

IUPAC4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(CCCCc1cnc[nH]1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O2S/c1-18(9-3-2-4-13-10-16-11-17-13)21(19,20)14-7-5-12(15)6-8-14/h5-8,10-11H,2-4,9H2,1H3,(H,16,17)
InChIKeyGRAUHZCFBFYLRI-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.71
Rot. Bonds7

About 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide

4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 10404201) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide
PubChem CID10404201
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(CCCCc1cnc[nH]1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O2S/c1-18(9-3-2-4-13-10-16-11-17-13)21(19,20)14-7-5-12(15)6-8-14/h5-8,10-11H,2-4,9H2,1H3,(H,16,17)
InChIKeyGRAUHZCFBFYLRI-UHFFFAOYSA-N
XLogP2.71
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide (CID 10404201) is 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide is CN(CCCCc1cnc[nH]1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is GRAUHZCFBFYLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-18(9-3-2-4-13-10-16-11-17-13)21(19,20)14-7-5-12(15)6-8-14/h5-8,10-11H,2-4,9H2,1H3,(H,16,17).
What are the key properties of 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide?
4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 327.84 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(1H-imidazol-5-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 10404201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).