(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid

C23H27BrN2O5S — CID 127044038

IUPAC(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C23H27BrN2O5S/c24-18-10-6-16(7-11-18)17-8-12-20(13-9-17)32(30,31)26-21(23(28)29)14-15-22(27)25-19-4-2-1-3-5-19/h6-13,19,21,26H,1-5,14-15H2,(H,25,27)(H,28,29)/t21-/m0/s1
InChIKeyWRGPOPQNDNCYGF-NRFANRHFSA-N
MW523.45 g/mol
LogP4.08
Rot. Bonds9

About (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid

(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid (PubChem CID 127044038) has the molecular formula C23H27BrN2O5S and a molecular weight of 523.45 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid
PubChem CID127044038
Molecular FormulaC23H27BrN2O5S
Molecular Weight523.45 g/mol
Exact Mass522.08
IUPAC Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C23H27BrN2O5S/c24-18-10-6-16(7-11-18)17-8-12-20(13-9-17)32(30,31)26-21(23(28)29)14-15-22(27)25-19-4-2-1-3-5-19/h6-13,19,21,26H,1-5,14-15H2,(H,25,27)(H,28,29)/t21-/m0/s1
InChIKeyWRGPOPQNDNCYGF-NRFANRHFSA-N
XLogP4.08
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.45
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid (CID 127044038) is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)NC1CCCCC1.
What is the InChIKey of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid?
The InChIKey is WRGPOPQNDNCYGF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27BrN2O5S/c24-18-10-6-16(7-11-18)17-8-12-20(13-9-17)32(30,31)26-21(23(28)29)14-15-22(27)25-19-4-2-1-3-5-19/h6-13,19,21,26H,1-5,14-15H2,(H,25,27)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid?
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid has a molecular weight of 523.45 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid is sourced from PubChem (CID 127044038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).