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

C21H25F2N3O3S — CID 18508926

IUPACN-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C21H25F2N3O3S/c1-3-26(15(2)27)20-14-18(25-9-4-7-24-8-10-25)5-6-21(20)30(28,29)19-12-16(22)11-17(23)13-19/h5-6,11-14,24H,3-4,7-10H2,1-2H3
InChIKeyXBCKZZRGJDXCAC-UHFFFAOYSA-N
MW437.51 g/mol
LogP2.97
Rot. Bonds5

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

N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide (PubChem CID 18508926) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide
PubChem CID18508926
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC NameN-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C21H25F2N3O3S/c1-3-26(15(2)27)20-14-18(25-9-4-7-24-8-10-25)5-6-21(20)30(28,29)19-12-16(22)11-17(23)13-19/h5-6,11-14,24H,3-4,7-10H2,1-2H3
InChIKeyXBCKZZRGJDXCAC-UHFFFAOYSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-methylacetamide
CID 10159326
N-ethyl-N-[2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508984
N-ethyl-N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508987
2-(3-fluorophenyl)sulfonyl-N-methyl-5-piperazin-1-ylaniline
CID 18508958
N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
CID 90802798
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
1-(3-fluoro-4-methylsulfonylphenyl)piperazine
CID 69037581
2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline
CID 18508909
4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide
CID 43453924
2-(3,5-difluorophenyl)sulfonyl-N-methyl-5-(4-methylpiperazin-1-yl)aniline
CID 18508888
methyl 2-(N-acetyl-4-piperazin-1-ylanilino)acetate
CID 19602904

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide?
The IUPAC name of N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide (CID 18508926) is N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide.
What is the SMILES notation for N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide?
The canonical SMILES for N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide is CCN(C(C)=O)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-ethylacetamide?
The InChIKey is XBCKZZRGJDXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c1-3-26(15(2)27)20-14-18(25-9-4-7-24-8-10-25)5-6-21(20)30(28,29)19-12-16(22)11-17(23)13-19/h5-6,11-14,24H,3-4,7-10H2,1-2H3.
What are the key properties of N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide?
N-[5-(1,4-diazepan-1-yl)-2-(3,5-difluorophenyl)sulfonylphenyl]-N-ethylacetamide has a molecular weight of 437.51 g/mol, XLogP of 2.97, 5 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-ethylacetamide is sourced from PubChem (CID 18508926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).