N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide

C20H23FN2O4S — CID 4801589

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C20H23FN2O4S/c1-27-19-11-10-15(28(25,26)23-12-6-2-3-7-13-23)14-18(19)22-20(24)16-8-4-5-9-17(16)21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,24)
InChIKeyNRJVYYJNGPSPLQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.65
Rot. Bonds5

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide (PubChem CID 4801589) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide
PubChem CID4801589
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C20H23FN2O4S/c1-27-19-11-10-15(28(25,26)23-12-6-2-3-7-13-23)14-18(19)22-20(24)16-8-4-5-9-17(16)21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,24)
InChIKeyNRJVYYJNGPSPLQ-UHFFFAOYSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide (CID 4801589) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1F.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide?
The InChIKey is NRJVYYJNGPSPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-27-19-11-10-15(28(25,26)23-12-6-2-3-7-13-23)14-18(19)22-20(24)16-8-4-5-9-17(16)21/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,24).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide has a molecular weight of 406.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-fluorobenzamide is sourced from PubChem (CID 4801589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).