N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide

C22H27F2N3O3S — CID 90802798

IUPACN-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C22H27F2N3O3S/c1-3-5-22(28)25-20-15-18(27-9-4-8-26(2)10-11-27)6-7-21(20)31(29,30)19-13-16(23)12-17(24)14-19/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,25,28)
InChIKeyKUKLVKKEBNCQQF-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.68
Rot. Bonds6

About N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide

N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide (PubChem CID 90802798) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
PubChem CID90802798
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC NameN-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C22H27F2N3O3S/c1-3-5-22(28)25-20-15-18(27-9-4-8-26(2)10-11-27)6-7-21(20)31(29,30)19-13-16(23)12-17(24)14-19/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,25,28)
InChIKeyKUKLVKKEBNCQQF-UHFFFAOYSA-N
XLogP3.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N-propylaniline
CID 18508938
2-(3,5-difluorophenyl)sulfonyl-N-methyl-5-(4-methylpiperazin-1-yl)aniline
CID 18508888
N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508923
2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
CID 18508983
2-(3,4-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)-N,N-dipropylaniline
CID 18508930
2-(3,4-difluorophenyl)sulfonyl-N,N-diethyl-5-(4-methyl-1,4-diazepan-1-yl)aniline
CID 18508909
N-ethyl-N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508987
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
CID 66736880
N-[2-(ethylamino)-4-(4-methylpiperazin-1-yl)phenyl]-3-fluorobenzenesulfonamide
CID 22272539
N-ethyl-N-[2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508984
2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736843
4-(4-fluorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxobutanamide
CID 18158983

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide (CID 90802798) is N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide is CCCC(=O)Nc1cc(N2CCCN(C)CC2)ccc1S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide?
The InChIKey is KUKLVKKEBNCQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-3-5-22(28)25-20-15-18(27-9-4-8-26(2)10-11-27)6-7-21(20)31(29,30)19-13-16(23)12-17(24)14-19/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide?
N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide has a molecular weight of 451.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)sulfonyl-5-(4-methyl-1,4-diazepan-1-yl)phenyl]butanamide is sourced from PubChem (CID 90802798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).