propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate

C21H26N2O6S3 — CID 140825047

IUPACpropan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate
SMILESCC(C)NC(=S)Nc1ccc(C=COS(=O)(=O)c2ccccc2)c(S(=O)(=O)OC(C)C)c1
InChIInChI=1S/C21H26N2O6S3/c1-15(2)22-21(30)23-18-11-10-17(20(14-18)32(26,27)29-16(3)4)12-13-28-31(24,25)19-8-6-5-7-9-19/h5-16H,1-4H3,(H2,22,23,30)
InChIKeyREIHREVWSLJBNY-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.87
Rot. Bonds9

About propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate

propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate (PubChem CID 140825047) has the molecular formula C21H26N2O6S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate
PubChem CID140825047
Molecular FormulaC21H26N2O6S3
Molecular Weight498.65 g/mol
Exact Mass498.10
IUPAC Namepropan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate
SMILESCC(C)NC(=S)Nc1ccc(C=COS(=O)(=O)c2ccccc2)c(S(=O)(=O)OC(C)C)c1
InChIInChI=1S/C21H26N2O6S3/c1-15(2)22-21(30)23-18-11-10-17(20(14-18)32(26,27)29-16(3)4)12-13-28-31(24,25)19-8-6-5-7-9-19/h5-16H,1-4H3,(H2,22,23,30)
InChIKeyREIHREVWSLJBNY-UHFFFAOYSA-N
XLogP3.87
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide
CID 155258457
1-propan-2-yl-3-(3-sulfamoylphenyl)thiourea
CID 7991852
5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid
CID 154944216
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
but-1-enyl benzenesulfonate
CID 142644575
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 140612062
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
methyl 2-[(E)-2-[2-methoxysulfonyl-4-(phenoxycarbonylamino)phenyl]ethenyl]-5-(phenoxycarbonylamino)benzenesulfonate
CID 171353983
1-acridin-3-yl-3-propan-2-ylthiourea
CID 126195669

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate?
The IUPAC name of propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate (CID 140825047) is propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate.
What is the SMILES notation for propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate?
The canonical SMILES for propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate is CC(C)NC(=S)Nc1ccc(C=COS(=O)(=O)c2ccccc2)c(S(=O)(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate?
The InChIKey is REIHREVWSLJBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S3/c1-15(2)22-21(30)23-18-11-10-17(20(14-18)32(26,27)29-16(3)4)12-13-28-31(24,25)19-8-6-5-7-9-19/h5-16H,1-4H3,(H2,22,23,30).
What are the key properties of propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate?
propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate has a molecular weight of 498.65 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(benzenesulfonyloxy)ethenyl]-5-(propan-2-ylcarbamothioylamino)benzenesulfonate is sourced from PubChem (CID 140825047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).