1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea

C28H42N2O3S — CID 11755177

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea
SMILESCCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H42N2O3S/c1-6-7-8-9-10-14-20-26(23-16-12-11-13-17-23)34(32,33)30-28(31)29-27-24(21(2)3)18-15-19-25(27)22(4)5/h11-13,15-19,21-22,26H,6-10,14,20H2,1-5H3,(H2,29,30,31)
InChIKeyRIYJULMTPHMTNI-UHFFFAOYSA-N
MW486.72 g/mol
LogP7.88
Rot. Bonds13

About 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea (PubChem CID 11755177) has the molecular formula C28H42N2O3S and a molecular weight of 486.72 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea
PubChem CID11755177
Molecular FormulaC28H42N2O3S
Molecular Weight486.72 g/mol
Exact Mass486.29
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea
SMILESCCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H42N2O3S/c1-6-7-8-9-10-14-20-26(23-16-12-11-13-17-23)34(32,33)30-28(31)29-27-24(21(2)3)18-15-19-25(27)22(4)5/h11-13,15-19,21-22,26H,6-10,14,20H2,1-5H3,(H2,29,30,31)
InChIKeyRIYJULMTPHMTNI-UHFFFAOYSA-N
XLogP7.88
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(1-phenylnonylsulfonyl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea (CID 11755177) is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea is CCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea?
The InChIKey is RIYJULMTPHMTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3S/c1-6-7-8-9-10-14-20-26(23-16-12-11-13-17-23)34(32,33)30-28(31)29-27-24(21(2)3)18-15-19-25(27)22(4)5/h11-13,15-19,21-22,26H,6-10,14,20H2,1-5H3,(H2,29,30,31).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea has a molecular weight of 486.72 g/mol, XLogP of 7.88, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenylnonylsulfonyl)urea is sourced from PubChem (CID 11755177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).