[4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C30H43NO4S — CID 155516238

IUPAC[4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCCC3)cc2)c(C(C)C)c1
InChIInChI=1S/C30H43NO4S/c1-20(2)24-18-27(21(3)4)29(28(19-24)22(5)6)36(33,34)35-26-16-14-25(15-17-26)31-30(32)23-12-10-8-7-9-11-13-23/h14-23H,7-13H2,1-6H3,(H,31,32)
InChIKeyQUOCLCTVQCFYEZ-UHFFFAOYSA-N
MW513.74 g/mol
LogP8.12
Rot. Bonds8

About [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 155516238) has the molecular formula C30H43NO4S and a molecular weight of 513.74 g/mol. Its IUPAC name is [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID155516238
Molecular FormulaC30H43NO4S
Molecular Weight513.74 g/mol
Exact Mass513.29
IUPAC Name[4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCCC3)cc2)c(C(C)C)c1
InChIInChI=1S/C30H43NO4S/c1-20(2)24-18-27(21(3)4)29(28(19-24)22(5)6)36(33,34)35-26-16-14-25(15-17-26)31-30(32)23-12-10-8-7-9-11-13-23/h14-23H,7-13H2,1-6H3,(H,31,32)
InChIKeyQUOCLCTVQCFYEZ-UHFFFAOYSA-N
XLogP8.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011
[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate
CID 127045881
[4-(cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155532639
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
N-[4-(4-propan-2-ylanilino)phenyl]cyclobutanecarboxamide
CID 112986646
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 42951882
N-[3-(1-aminoethyl)phenyl]cyclohexanecarboxamide
CID 16796065
N-[3-(1-aminoethyl)phenyl]cyclopentanecarboxamide
CID 16787772
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885

Frequently Asked Questions

What is the IUPAC name of [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 155516238) is [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCCC3)cc2)c(C(C)C)c1.
What is the InChIKey of [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is QUOCLCTVQCFYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4S/c1-20(2)24-18-27(21(3)4)29(28(19-24)22(5)6)36(33,34)35-26-16-14-25(15-17-26)31-30(32)23-12-10-8-7-9-11-13-23/h14-23H,7-13H2,1-6H3,(H,31,32).
What are the key properties of [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 513.74 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclooctanecarbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 155516238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).