1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride

C13H17ClN4O2S — CID 82912454

IUPAC1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride
SMILESCCCc1nc(S(=O)(=O)Cl)cn1Cc1cncn1C1CC1
InChIInChI=1S/C13H17ClN4O2S/c1-2-3-12-16-13(21(14,19)20)8-17(12)7-11-6-15-9-18(11)10-4-5-10/h6,8-10H,2-5,7H2,1H3
InChIKeyTUSUZIQQMMVUGN-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.34
Rot. Bonds6

About 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride

1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride (PubChem CID 82912454) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride
PubChem CID82912454
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride
SMILESCCCc1nc(S(=O)(=O)Cl)cn1Cc1cncn1C1CC1
InChIInChI=1S/C13H17ClN4O2S/c1-2-3-12-16-13(21(14,19)20)8-17(12)7-11-6-15-9-18(11)10-4-5-10/h6,8-10H,2-5,7H2,1H3
InChIKeyTUSUZIQQMMVUGN-UHFFFAOYSA-N
XLogP2.34
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride (CID 82912454) is 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride is CCCc1nc(S(=O)(=O)Cl)cn1Cc1cncn1C1CC1.
What is the InChIKey of 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride?
The InChIKey is TUSUZIQQMMVUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-2-3-12-16-13(21(14,19)20)8-17(12)7-11-6-15-9-18(11)10-4-5-10/h6,8-10H,2-5,7H2,1H3.
What are the key properties of 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride?
1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride has a molecular weight of 328.83 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropylimidazol-4-yl)methyl]-2-propylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 82912454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).