3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid

C17H25BrN2O8S — CID 172845724

IUPAC3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
SMILESCOc1cc([N+](=O)[O-])c(Br)cc1C(C)(CCS(=O)(=O)O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O8S/c1-16(2,3)28-15(21)19-10-17(4,6-7-29(24,25)26)11-8-12(18)13(20(22)23)9-14(11)27-5/h8-9H,6-7,10H2,1-5H3,(H,19,21)(H,24,25,26)
InChIKeyXJUBTILRWLGHAX-UHFFFAOYSA-N
MW497.36 g/mol
LogP3.43
Rot. Bonds8

About 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid

3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid (PubChem CID 172845724) has the molecular formula C17H25BrN2O8S and a molecular weight of 497.36 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
PubChem CID172845724
Molecular FormulaC17H25BrN2O8S
Molecular Weight497.36 g/mol
Exact Mass496.05
IUPAC Name3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
SMILESCOc1cc([N+](=O)[O-])c(Br)cc1C(C)(CCS(=O)(=O)O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O8S/c1-16(2,3)28-15(21)19-10-17(4,6-7-29(24,25)26)11-8-12(18)13(20(22)23)9-14(11)27-5/h8-9H,6-7,10H2,1-5H3,(H,19,21)(H,24,25,26)
InChIKeyXJUBTILRWLGHAX-UHFFFAOYSA-N
XLogP3.43
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 53.43
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The IUPAC name of 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid (CID 172845724) is 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid.
What is the SMILES notation for 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The canonical SMILES for 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid is COc1cc([N+](=O)[O-])c(Br)cc1C(C)(CCS(=O)(=O)O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The InChIKey is XJUBTILRWLGHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O8S/c1-16(2,3)28-15(21)19-10-17(4,6-7-29(24,25)26)11-8-12(18)13(20(22)23)9-14(11)27-5/h8-9H,6-7,10H2,1-5H3,(H,19,21)(H,24,25,26).
What are the key properties of 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid has a molecular weight of 497.36 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-4-nitrophenyl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid is sourced from PubChem (CID 172845724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).