3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C22H26F3N3O4S — CID 3245565

IUPAC3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H26F3N3O4S/c1-32-19-6-8-20(9-7-19)33(30,31)28-12-3-11-27(14-15-28)13-10-21(29)26-18-5-2-4-17(16-18)22(23,24)25/h2,4-9,16H,3,10-15H2,1H3,(H,26,29)
InChIKeyHCMDFFYCXMXLAI-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.44
Rot. Bonds7

About 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 3245565) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID3245565
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H26F3N3O4S/c1-32-19-6-8-20(9-7-19)33(30,31)28-12-3-11-27(14-15-28)13-10-21(29)26-18-5-2-4-17(16-18)22(23,24)25/h2,4-9,16H,3,10-15H2,1H3,(H,26,29)
InChIKeyHCMDFFYCXMXLAI-UHFFFAOYSA-N
XLogP3.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 3245565) is 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is COc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HCMDFFYCXMXLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-32-19-6-8-20(9-7-19)33(30,31)28-12-3-11-27(14-15-28)13-10-21(29)26-18-5-2-4-17(16-18)22(23,24)25/h2,4-9,16H,3,10-15H2,1H3,(H,26,29).
What are the key properties of 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 485.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 3245565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).