4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C28H30Cl2N2O4S — CID 6098010

IUPAC4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3Cl)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H30Cl2N2O4S/c1-21-7-11-26(12-8-21)37(34,35)31-14-13-28(33)32(16-15-31)25(17-22-5-3-2-4-6-22)20-36-19-23-9-10-24(29)18-27(23)30/h2-12,18,25H,13-17,19-20H2,1H3
InChIKeyMKCQNNMLZHBSEQ-UHFFFAOYSA-N
MW561.53 g/mol
LogP5.35
Rot. Bonds9

About 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6098010) has the molecular formula C28H30Cl2N2O4S and a molecular weight of 561.53 g/mol. Its IUPAC name is 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6098010
Molecular FormulaC28H30Cl2N2O4S
Molecular Weight561.53 g/mol
Exact Mass560.13
IUPAC Name4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3Cl)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H30Cl2N2O4S/c1-21-7-11-26(12-8-21)37(34,35)31-14-13-28(33)32(16-15-31)25(17-22-5-3-2-4-6-22)20-36-19-23-9-10-24(29)18-27(23)30/h2-12,18,25H,13-17,19-20H2,1H3
InChIKeyMKCQNNMLZHBSEQ-UHFFFAOYSA-N
XLogP5.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6098010) is 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3Cl)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is MKCQNNMLZHBSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4S/c1-21-7-11-26(12-8-21)37(34,35)31-14-13-28(33)32(16-15-31)25(17-22-5-3-2-4-6-22)20-36-19-23-9-10-24(29)18-27(23)30/h2-12,18,25H,13-17,19-20H2,1H3.
What are the key properties of 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 561.53 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-dichlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6098010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).