[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

C29H42N2O6S — CID 10209327

IUPAC[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
SMILESCC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc([N+](=O)[O-])cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C29H42N2O6S/c1-16(2)21-11-23(17(3)4)27(24(12-21)18(5)6)15-28(32)30-38(35,36)37-29-25(19(7)8)13-22(31(33)34)14-26(29)20(9)10/h11-14,16-20H,15H2,1-10H3,(H,30,32)
InChIKeyXXZNSHPXCHTRKE-UHFFFAOYSA-N
MW546.73 g/mol
LogP7.19
Rot. Bonds11

About [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate (PubChem CID 10209327) has the molecular formula C29H42N2O6S and a molecular weight of 546.73 g/mol. Its IUPAC name is [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate.

Molecular Properties

Compound Name[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
PubChem CID10209327
Molecular FormulaC29H42N2O6S
Molecular Weight546.73 g/mol
Exact Mass546.28
IUPAC Name[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
SMILESCC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc([N+](=O)[O-])cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C29H42N2O6S/c1-16(2)21-11-23(17(3)4)27(24(12-21)18(5)6)15-28(32)30-38(35,36)37-29-25(19(7)8)13-22(31(33)34)14-26(29)20(9)10/h11-14,16-20H,15H2,1-10H3,(H,30,32)
InChIKeyXXZNSHPXCHTRKE-UHFFFAOYSA-N
XLogP7.19
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?
The IUPAC name of [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate (CID 10209327) is [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate.
What is the SMILES notation for [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?
The canonical SMILES for [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate is CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc([N+](=O)[O-])cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?
The InChIKey is XXZNSHPXCHTRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6S/c1-16(2)21-11-23(17(3)4)27(24(12-21)18(5)6)15-28(32)30-38(35,36)37-29-25(19(7)8)13-22(31(33)34)14-26(29)20(9)10/h11-14,16-20H,15H2,1-10H3,(H,30,32).
What are the key properties of [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate?
[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate has a molecular weight of 546.73 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate is sourced from PubChem (CID 10209327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).