1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea

C20H24N2O4S — CID 18461733

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C=O)c1
InChIInChI=1S/C20H24N2O4S/c1-13(2)17-9-6-10-18(14(3)4)19(17)21-20(24)22-27(25,26)16-8-5-7-15(11-16)12-23/h5-14H,1-4H3,(H2,21,22,24)
InChIKeyXPPVIDUIDZGXHD-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.26
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea

1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea (PubChem CID 18461733) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea
PubChem CID18461733
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C=O)c1
InChIInChI=1S/C20H24N2O4S/c1-13(2)17-9-6-10-18(14(3)4)19(17)21-20(24)22-27(25,26)16-8-5-7-15(11-16)12-23/h5-14H,1-4H3,(H2,21,22,24)
InChIKeyXPPVIDUIDZGXHD-UHFFFAOYSA-N
XLogP4.26
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea (CID 18461733) is 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C=O)c1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea?
The InChIKey is XPPVIDUIDZGXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-13(2)17-9-6-10-18(14(3)4)19(17)21-20(24)22-27(25,26)16-8-5-7-15(11-16)12-23/h5-14H,1-4H3,(H2,21,22,24).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea has a molecular weight of 388.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea is sourced from PubChem (CID 18461733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).