4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane

C15H19N3O2S2 — CID 90631518

IUPAC4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2cnc[nH]2)CCS1
InChIInChI=1S/C15H19N3O2S2/c1-12-4-2-3-5-13(12)14-6-7-18(8-9-21-14)22(19,20)15-10-16-11-17-15/h2-5,10-11,14H,6-9H2,1H3,(H,16,17)
InChIKeyLLILBMDPSGSFNE-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.59
Rot. Bonds3

About 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane

4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane (PubChem CID 90631518) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane
PubChem CID90631518
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2cnc[nH]2)CCS1
InChIInChI=1S/C15H19N3O2S2/c1-12-4-2-3-5-13(12)14-6-7-18(8-9-21-14)22(19,20)15-10-16-11-17-15/h2-5,10-11,14H,6-9H2,1H3,(H,16,17)
InChIKeyLLILBMDPSGSFNE-UHFFFAOYSA-N
XLogP2.59
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane?
The IUPAC name of 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane (CID 90631518) is 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane.
What is the SMILES notation for 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane?
The canonical SMILES for 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane is Cc1ccccc1C1CCN(S(=O)(=O)c2cnc[nH]2)CCS1.
What is the InChIKey of 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane?
The InChIKey is LLILBMDPSGSFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-12-4-2-3-5-13(12)14-6-7-18(8-9-21-14)22(19,20)15-10-16-11-17-15/h2-5,10-11,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane?
4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane has a molecular weight of 337.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane is sourced from PubChem (CID 90631518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).