N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide

C20H23F2N3O3S — CID 10159326

IUPACN-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H23F2N3O3S/c1-14(26)24(2)19-13-17(25-8-3-6-23-7-9-25)4-5-20(19)29(27,28)18-11-15(21)10-16(22)12-18/h4-5,10-13,23H,3,6-9H2,1-2H3
InChIKeyHAJUIINSLYSPNK-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.58
Rot. Bonds4

About N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide

N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide (PubChem CID 10159326) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide
PubChem CID10159326
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC NameN-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H23F2N3O3S/c1-14(26)24(2)19-13-17(25-8-3-6-23-7-9-25)4-5-20(19)29(27,28)18-11-15(21)10-16(22)12-18/h4-5,10-13,23H,3,6-9H2,1-2H3
InChIKeyHAJUIINSLYSPNK-UHFFFAOYSA-N
XLogP2.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide?
The IUPAC name of N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide (CID 10159326) is N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide.
What is the SMILES notation for N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide?
The canonical SMILES for N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide is CC(=O)N(C)c1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide?
The InChIKey is HAJUIINSLYSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-14(26)24(2)19-13-17(25-8-3-6-23-7-9-25)4-5-20(19)29(27,28)18-11-15(21)10-16(22)12-18/h4-5,10-13,23H,3,6-9H2,1-2H3.
What are the key properties of N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide?
N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide has a molecular weight of 423.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide is sourced from PubChem (CID 10159326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).