N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide

C14H18ClN3O2S — CID 65030825

IUPACN-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NC(CCl)Cc2ccccc2)cn1C
InChIInChI=1S/C14H18ClN3O2S/c1-11-16-14(10-18(11)2)21(19,20)17-13(9-15)8-12-6-4-3-5-7-12/h3-7,10,13,17H,8-9H2,1-2H3
InChIKeyJZJCWSPSHSJNGC-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.86
Rot. Bonds6

About N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide

N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 65030825) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide
PubChem CID65030825
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NC(CCl)Cc2ccccc2)cn1C
InChIInChI=1S/C14H18ClN3O2S/c1-11-16-14(10-18(11)2)21(19,20)17-13(9-15)8-12-6-4-3-5-7-12/h3-7,10,13,17H,8-9H2,1-2H3
InChIKeyJZJCWSPSHSJNGC-UHFFFAOYSA-N
XLogP1.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide (CID 65030825) is N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)NC(CCl)Cc2ccccc2)cn1C.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is JZJCWSPSHSJNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-11-16-14(10-18(11)2)21(19,20)17-13(9-15)8-12-6-4-3-5-7-12/h3-7,10,13,17H,8-9H2,1-2H3.
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide?
N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 327.84 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 65030825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).