[(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate

C22H26N4O7S — CID 118711965

IUPAC[(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate
SMILESCC(C)CN(C[C@@H](O)COC(=O)Nc1cccc2[nH]ccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N4O7S/c1-15(2)12-25(34(31,32)18-8-6-16(7-9-18)26(29)30)13-17(27)14-33-22(28)24-21-5-3-4-20-19(21)10-11-23-20/h3-11,15,17,23,27H,12-14H2,1-2H3,(H,24,28)/t17-/m1/s1
InChIKeyKCDFMYPISLKCTL-QGZVFWFLSA-N
MW490.54 g/mol
LogP3.33
Rot. Bonds10

About [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate

[(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate (PubChem CID 118711965) has the molecular formula C22H26N4O7S and a molecular weight of 490.54 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate
PubChem CID118711965
Molecular FormulaC22H26N4O7S
Molecular Weight490.54 g/mol
Exact Mass490.15
IUPAC Name[(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate
SMILESCC(C)CN(C[C@@H](O)COC(=O)Nc1cccc2[nH]ccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N4O7S/c1-15(2)12-25(34(31,32)18-8-6-16(7-9-18)26(29)30)13-17(27)14-33-22(28)24-21-5-3-4-20-19(21)10-11-23-20/h3-11,15,17,23,27H,12-14H2,1-2H3,(H,24,28)/t17-/m1/s1
InChIKeyKCDFMYPISLKCTL-QGZVFWFLSA-N
XLogP3.33
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.33
H-Bond Donors ≤ 53
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 [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate?
The IUPAC name of [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate (CID 118711965) is [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate.
What is the SMILES notation for [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate?
The canonical SMILES for [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate is CC(C)CN(C[C@@H](O)COC(=O)Nc1cccc2[nH]ccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate?
The InChIKey is KCDFMYPISLKCTL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O7S/c1-15(2)12-25(34(31,32)18-8-6-16(7-9-18)26(29)30)13-17(27)14-33-22(28)24-21-5-3-4-20-19(21)10-11-23-20/h3-11,15,17,23,27H,12-14H2,1-2H3,(H,24,28)/t17-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate?
[(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate has a molecular weight of 490.54 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]propyl] N-(1H-indol-4-yl)carbamate is sourced from PubChem (CID 118711965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).