N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C20H23F2N3O4S — CID 139005364

IUPACN-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCc2ccc(Oc3ccccc3F)c(F)c2)CC1
InChIInChI=1S/C20H23F2N3O4S/c1-30(27,28)25-10-4-9-24(11-12-25)20(26)23-14-15-7-8-19(17(22)13-15)29-18-6-3-2-5-16(18)21/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,23,26)
InChIKeyKJUVKJXSYJZAMG-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.93
Rot. Bonds5

About N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 139005364) has the molecular formula C20H23F2N3O4S and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID139005364
Molecular FormulaC20H23F2N3O4S
Molecular Weight439.48 g/mol
Exact Mass439.14
IUPAC NameN-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)N1CCCN(C(=O)NCc2ccc(Oc3ccccc3F)c(F)c2)CC1
InChIInChI=1S/C20H23F2N3O4S/c1-30(27,28)25-10-4-9-24(11-12-25)20(26)23-14-15-7-8-19(17(22)13-15)29-18-6-3-2-5-16(18)21/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,23,26)
InChIKeyKJUVKJXSYJZAMG-UHFFFAOYSA-N
XLogP2.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 30886387
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 87007514
N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 121495859
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
4-methylsulfonyl-N-(quinolin-6-ylmethyl)piperazine-1-carboxamide
CID 136538713
(4S)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylazepane-1-carboxamide
CID 97023620
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809897
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide
CID 166218714
N-[(6-methyl-3-pyridinyl)methyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 51084629
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 139005364) is N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CS(=O)(=O)N1CCCN(C(=O)NCc2ccc(Oc3ccccc3F)c(F)c2)CC1.
What is the InChIKey of N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is KJUVKJXSYJZAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4S/c1-30(27,28)25-10-4-9-24(11-12-25)20(26)23-14-15-7-8-19(17(22)13-15)29-18-6-3-2-5-16(18)21/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,23,26).
What are the key properties of N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 139005364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).