(3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

C17H21FN4O4S — CID 91629433

IUPAC(3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F
InChIInChI=1S/C17H21FN4O4S/c1-20-12-14(11-19-20)27(24,25)22-7-3-6-21(8-9-22)17(23)13-4-5-16(26-2)15(18)10-13/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyJFGCSMPEACDMFK-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.10
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 91629433) has the molecular formula C17H21FN4O4S and a molecular weight of 396.44 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID91629433
Molecular FormulaC17H21FN4O4S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name(3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F
InChIInChI=1S/C17H21FN4O4S/c1-20-12-14(11-19-20)27(24,25)22-7-3-6-21(8-9-22)17(23)13-4-5-16(26-2)15(18)10-13/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyJFGCSMPEACDMFK-UHFFFAOYSA-N
XLogP1.10
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 91629433) is (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is JFGCSMPEACDMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4S/c1-20-12-14(11-19-20)27(24,25)22-7-3-6-21(8-9-22)17(23)13-4-5-16(26-2)15(18)10-13/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 396.44 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 91629433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).