N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide

C21H24FN3O4S — CID 24552239

IUPACN-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FN3O4S/c1-16-3-5-17(6-4-16)21(27)23-15-20(26)24-11-2-12-25(14-13-24)30(28,29)19-9-7-18(22)8-10-19/h3-10H,2,11-15H2,1H3,(H,23,27)
InChIKeyTZCPSLYRWMRIPE-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.79
Rot. Bonds5

About N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide

N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 24552239) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
PubChem CID24552239
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC NameN-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FN3O4S/c1-16-3-5-17(6-4-16)21(27)23-15-20(26)24-11-2-12-25(14-13-24)30(28,29)19-9-7-18(22)8-10-19/h3-10H,2,11-15H2,1H3,(H,23,27)
InChIKeyTZCPSLYRWMRIPE-UHFFFAOYSA-N
XLogP1.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 24552245
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
N-(2-morpholin-4-yl-2-oxoethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 112991295
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
N-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 53121285
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 9369355
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
N-[2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108543980

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide (CID 24552239) is N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is TZCPSLYRWMRIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-16-3-5-17(6-4-16)21(27)23-15-20(26)24-11-2-12-25(14-13-24)30(28,29)19-9-7-18(22)8-10-19/h3-10H,2,11-15H2,1H3,(H,23,27).
What are the key properties of N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide?
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 433.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 24552239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).