4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

C17H23N3O4S2 — CID 121192216

IUPAC4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCCn1cc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)nc1C
InChIInChI=1S/C17H23N3O4S2/c1-3-19-13-17(18-14(19)2)26(23,24)20-10-9-16(25(21,22)12-11-20)15-7-5-4-6-8-15/h4-8,13,16H,3,9-12H2,1-2H3
InChIKeyBLQMLUMVZDKDJW-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.76
Rot. Bonds4

About 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192216) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192216
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCCn1cc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)nc1C
InChIInChI=1S/C17H23N3O4S2/c1-3-19-13-17(18-14(19)2)26(23,24)20-10-9-16(25(21,22)12-11-20)15-7-5-4-6-8-15/h4-8,13,16H,3,9-12H2,1-2H3
InChIKeyBLQMLUMVZDKDJW-UHFFFAOYSA-N
XLogP1.76
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192115
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 119104374
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192158
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 62064992
7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 119104382
(3S,4R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidine-3,4-diol
CID 79409931
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanone
CID 63846427
4-[4-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-3-phenyl-1H-pyridazin-6-one
CID 154581577
1-(2-bromoethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-1,4-diazepane
CID 80677456

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (CID 121192216) is 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is CCn1cc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)nc1C.
What is the InChIKey of 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is BLQMLUMVZDKDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-3-19-13-17(18-14(19)2)26(23,24)20-10-9-16(25(21,22)12-11-20)15-7-5-4-6-8-15/h4-8,13,16H,3,9-12H2,1-2H3.
What are the key properties of 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 397.52 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).