[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C20H20ClFN6O4S — CID 55772569

IUPAC[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClFN6O4S/c1-32-19-12-18(28-13-23-24-25-28)17(21)11-16(19)20(29)26-7-2-8-27(10-9-26)33(30,31)15-5-3-14(22)4-6-15/h3-6,11-13H,2,7-10H2,1H3
InChIKeyZQXONKWPHSGRCR-UHFFFAOYSA-N
MW494.94 g/mol
LogP2.00
Rot. Bonds5

About [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 55772569) has the molecular formula C20H20ClFN6O4S and a molecular weight of 494.94 g/mol. Its IUPAC name is [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID55772569
Molecular FormulaC20H20ClFN6O4S
Molecular Weight494.94 g/mol
Exact Mass494.09
IUPAC Name[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClFN6O4S/c1-32-19-12-18(28-13-23-24-25-28)17(21)11-16(19)20(29)26-7-2-8-27(10-9-26)33(30,31)15-5-3-14(22)4-6-15/h3-6,11-13H,2,7-10H2,1H3
InChIKeyZQXONKWPHSGRCR-UHFFFAOYSA-N
XLogP2.00
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 55772569) is [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is ZQXONKWPHSGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O4S/c1-32-19-12-18(28-13-23-24-25-28)17(21)11-16(19)20(29)26-7-2-8-27(10-9-26)33(30,31)15-5-3-14(22)4-6-15/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 494.94 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55772569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).