tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate

C20H22N4O7S — CID 157028376

IUPACtert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C20H22N4O7S/c1-20(2,3)31-19(26)23-12-16(15-6-4-5-7-17(15)23)18(25)21-22-32(29,30)14-10-8-13(9-11-14)24(27)28/h4-11,16,22H,12H2,1-3H3,(H,21,25)
InChIKeyGPJMTWUAPMRVJH-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 157028376) has the molecular formula C20H22N4O7S and a molecular weight of 462.48 g/mol. Its IUPAC name is tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID157028376
Molecular FormulaC20H22N4O7S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Nametert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C20H22N4O7S/c1-20(2,3)31-19(26)23-12-16(15-6-4-5-7-17(15)23)18(25)21-22-32(29,30)14-10-8-13(9-11-14)24(27)28/h4-11,16,22H,12H2,1-3H3,(H,21,25)
InChIKeyGPJMTWUAPMRVJH-UHFFFAOYSA-N
XLogP2.44
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 157028376) is tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is GPJMTWUAPMRVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7S/c1-20(2,3)31-19(26)23-12-16(15-6-4-5-7-17(15)23)18(25)21-22-32(29,30)14-10-8-13(9-11-14)24(27)28/h4-11,16,22H,12H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 157028376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).