1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one

C28H32N2O4S — CID 6096757

IUPAC1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccccc3)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N2O4S/c1-23-12-14-27(15-13-23)35(32,33)29-17-16-28(31)30(19-18-29)26(20-24-8-4-2-5-9-24)22-34-21-25-10-6-3-7-11-25/h2-15,26H,16-22H2,1H3
InChIKeyULEKEHNGDDXHTH-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.05
Rot. Bonds9

About 1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one

1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one (PubChem CID 6096757) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one
PubChem CID6096757
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccccc3)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N2O4S/c1-23-12-14-27(15-13-23)35(32,33)29-17-16-28(31)30(19-18-29)26(20-24-8-4-2-5-9-24)22-34-21-25-10-6-3-7-11-25/h2-15,26H,16-22H2,1H3
InChIKeyULEKEHNGDDXHTH-UHFFFAOYSA-N
XLogP4.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.05
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-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one (CID 6096757) is 1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccccc3)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one?
The InChIKey is ULEKEHNGDDXHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-23-12-14-27(15-13-23)35(32,33)29-17-16-28(31)30(19-18-29)26(20-24-8-4-2-5-9-24)22-34-21-25-10-6-3-7-11-25/h2-15,26H,16-22H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one?
1-(4-methylphenyl)sulfonyl-4-(1-phenyl-3-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one has a molecular weight of 492.64 g/mol, XLogP of 4.05, 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-phenylmethoxypropan-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 6096757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).