1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one

C25H31F3N2O4S — CID 6098257

IUPAC1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)C(C)C)CC2)cc1
InChIInChI=1S/C25H31F3N2O4S/c1-18(2)23(17-34-16-20-5-4-6-21(15-20)25(26,27)28)30-14-13-29(12-11-24(30)31)35(32,33)22-9-7-19(3)8-10-22/h4-10,15,18,23H,11-14,16-17H2,1-3H3
InChIKeyDGAFCYMUDSFNNL-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.48
Rot. Bonds8

About 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one

1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one (PubChem CID 6098257) has the molecular formula C25H31F3N2O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one
PubChem CID6098257
Molecular FormulaC25H31F3N2O4S
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)C(C)C)CC2)cc1
InChIInChI=1S/C25H31F3N2O4S/c1-18(2)23(17-34-16-20-5-4-6-21(15-20)25(26,27)28)30-14-13-29(12-11-24(30)31)35(32,33)22-9-7-19(3)8-10-22/h4-10,15,18,23H,11-14,16-17H2,1-3H3
InChIKeyDGAFCYMUDSFNNL-UHFFFAOYSA-N
XLogP4.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-(4-Methylphenyl)sulfonyl-4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
CID 6096680
1-(4-Methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
CID 6096627
4-[2-[(4-Fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096677
4-[2-[(3-Fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096711
1-(4-Methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
CID 6096759
4-[1-[(3-Methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096773
1-(4-Methylphenyl)sulfonyl-4-[3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one
CID 6098115
1-(Benzenesulfonyl)-4-[2-[(3-fluorophenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060229
1-(Benzenesulfonyl)-4-[2-[(4-methylphenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060232
1-(Benzenesulfonyl)-4-(2-phenylmethoxyethyl)-1,4-diazepan-5-one
CID 16060233
1-(Benzenesulfonyl)-4-[2-[(3-methylphenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060235
4-[2-[(4-Methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096667

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one (CID 6098257) is 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C(F)(F)F)c3)C(C)C)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one?
The InChIKey is DGAFCYMUDSFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O4S/c1-18(2)23(17-34-16-20-5-4-6-21(15-20)25(26,27)28)30-14-13-29(12-11-24(30)31)35(32,33)22-9-7-19(3)8-10-22/h4-10,15,18,23H,11-14,16-17H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one?
1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one has a molecular weight of 512.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 6098257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).