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

C29H31F3N2O4S — CID 6096759

IUPAC1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H31F3N2O4S/c1-22-7-13-27(14-8-22)39(36,37)33-16-15-28(35)34(18-17-33)26(19-23-5-3-2-4-6-23)21-38-20-24-9-11-25(12-10-24)29(30,31)32/h2-14,26H,15-21H2,1H3
InChIKeyXIPKHRVCWWRLEP-UHFFFAOYSA-N
MW560.64 g/mol
LogP5.06
Rot. Bonds9

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

1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one (PubChem CID 6096759) has the molecular formula C29H31F3N2O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
PubChem CID6096759
Molecular FormulaC29H31F3N2O4S
Molecular Weight560.64 g/mol
Exact Mass560.20
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H31F3N2O4S/c1-22-7-13-27(14-8-22)39(36,37)33-16-15-28(35)34(18-17-33)26(19-23-5-3-2-4-6-23)21-38-20-24-9-11-25(12-10-24)29(30,31)32/h2-14,26H,15-21H2,1H3
InChIKeyXIPKHRVCWWRLEP-UHFFFAOYSA-N
XLogP5.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one (CID 6096759) is 1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The InChIKey is XIPKHRVCWWRLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4S/c1-22-7-13-27(14-8-22)39(36,37)33-16-15-28(35)34(18-17-33)26(19-23-5-3-2-4-6-23)21-38-20-24-9-11-25(12-10-24)29(30,31)32/h2-14,26H,15-21H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
1-(4-methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one has a molecular weight of 560.64 g/mol, XLogP of 5.06, 9 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-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 6096759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).