[(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate

C25H23BrN2O7S — CID 23844165

IUPAC[(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate
SMILESC=C[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O7S/c1-3-21(17-35-25(29)19-6-10-22(11-7-19)28(30)31)27(16-18-4-12-23(34-2)13-5-18)36(32,33)24-14-8-20(26)9-15-24/h3-15,21H,1,16-17H2,2H3/t21-/m0/s1
InChIKeyCFJARPHMFLPZPD-NRFANRHFSA-N
MW575.44 g/mol
LogP4.97
Rot. Bonds11

About [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate

[(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate (PubChem CID 23844165) has the molecular formula C25H23BrN2O7S and a molecular weight of 575.44 g/mol. Its IUPAC name is [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate
PubChem CID23844165
Molecular FormulaC25H23BrN2O7S
Molecular Weight575.44 g/mol
Exact Mass574.04
IUPAC Name[(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate
SMILESC=C[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O7S/c1-3-21(17-35-25(29)19-6-10-22(11-7-19)28(30)31)27(16-18-4-12-23(34-2)13-5-18)36(32,33)24-14-8-20(26)9-15-24/h3-15,21H,1,16-17H2,2H3/t21-/m0/s1
InChIKeyCFJARPHMFLPZPD-NRFANRHFSA-N
XLogP4.97
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate?
The IUPAC name of [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate (CID 23844165) is [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate is C=C[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate?
The InChIKey is CFJARPHMFLPZPD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23BrN2O7S/c1-3-21(17-35-25(29)19-6-10-22(11-7-19)28(30)31)27(16-18-4-12-23(34-2)13-5-18)36(32,33)24-14-8-20(26)9-15-24/h3-15,21H,1,16-17H2,2H3/t21-/m0/s1.
What are the key properties of [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate?
[(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate has a molecular weight of 575.44 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-bromophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]but-3-enyl] 4-nitrobenzoate is sourced from PubChem (CID 23844165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).