[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate

C30H43NO4S — CID 10207878

IUPAC[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate
SMILESCC(C)c1cc(C(C)C)c(/C=C/C(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C30H43NO4S/c1-18(2)23-16-27(21(7)8)26(28(17-23)22(9)10)14-15-29(32)31-36(33,34)35-30-24(19(3)4)12-11-13-25(30)20(5)6/h11-22H,1-10H3,(H,31,32)/b15-14+
InChIKeyRYPKPXNSXSBSMY-CCEZHUSRSA-N
MW513.74 g/mol
LogP7.76
Rot. Bonds10

About [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate

[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate (PubChem CID 10207878) has the molecular formula C30H43NO4S and a molecular weight of 513.74 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate
PubChem CID10207878
Molecular FormulaC30H43NO4S
Molecular Weight513.74 g/mol
Exact Mass513.29
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate
SMILESCC(C)c1cc(C(C)C)c(/C=C/C(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C30H43NO4S/c1-18(2)23-16-27(21(7)8)26(28(17-23)22(9)10)14-15-29(32)31-36(33,34)35-30-24(19(3)4)12-11-13-25(30)20(5)6/h11-22H,1-10H3,(H,31,32)/b15-14+
InChIKeyRYPKPXNSXSBSMY-CCEZHUSRSA-N
XLogP7.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate (CID 10207878) is [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate is CC(C)c1cc(C(C)C)c(/C=C/C(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate?
The InChIKey is RYPKPXNSXSBSMY-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H43NO4S/c1-18(2)23-16-27(21(7)8)26(28(17-23)22(9)10)14-15-29(32)31-36(33,34)35-30-24(19(3)4)12-11-13-25(30)20(5)6/h11-22H,1-10H3,(H,31,32)/b15-14+.
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate has a molecular weight of 513.74 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate is sourced from PubChem (CID 10207878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).