4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine

C19H26ClN3O3S — CID 42289634

IUPAC4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCCn1c(CN2CCOc3ccc(Cl)cc3C2)cnc1S(=O)(=O)CC
InChIInChI=1S/C19H26ClN3O3S/c1-3-5-8-23-17(12-21-19(23)27(24,25)4-2)14-22-9-10-26-18-7-6-16(20)11-15(18)13-22/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3
InChIKeyHLNSWMSEMNLZAH-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.52
Rot. Bonds7

About 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine

4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42289634) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42289634
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCCn1c(CN2CCOc3ccc(Cl)cc3C2)cnc1S(=O)(=O)CC
InChIInChI=1S/C19H26ClN3O3S/c1-3-5-8-23-17(12-21-19(23)27(24,25)4-2)14-22-9-10-26-18-7-6-16(20)11-15(18)13-22/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3
InChIKeyHLNSWMSEMNLZAH-UHFFFAOYSA-N
XLogP3.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine (CID 42289634) is 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine is CCCCn1c(CN2CCOc3ccc(Cl)cc3C2)cnc1S(=O)(=O)CC.
What is the InChIKey of 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is HLNSWMSEMNLZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-3-5-8-23-17(12-21-19(23)27(24,25)4-2)14-22-9-10-26-18-7-6-16(20)11-15(18)13-22/h6-7,11-12H,3-5,8-10,13-14H2,1-2H3.
What are the key properties of 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 411.96 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-7-chloro-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42289634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).