2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid

C26H27BrN2O5S — CID 151128390

IUPAC2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid
SMILESO=C(CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)NC(CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C26H27BrN2O5S/c27-22-14-10-20(11-15-22)21-12-16-23(17-13-21)35(33,34)28-18-25(30)29-24(26(31)32)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-17,24,28H,4-5,8-9,18H2,(H,29,30)(H,31,32)
InChIKeyMTRJGVMFMHSBCX-UHFFFAOYSA-N
MW559.48 g/mol
LogP4.38
Rot. Bonds12

About 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid

2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid (PubChem CID 151128390) has the molecular formula C26H27BrN2O5S and a molecular weight of 559.48 g/mol. Its IUPAC name is 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid
PubChem CID151128390
Molecular FormulaC26H27BrN2O5S
Molecular Weight559.48 g/mol
Exact Mass558.08
IUPAC Name2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid
SMILESO=C(CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)NC(CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C26H27BrN2O5S/c27-22-14-10-20(11-15-22)21-12-16-23(17-13-21)35(33,34)28-18-25(30)29-24(26(31)32)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-17,24,28H,4-5,8-9,18H2,(H,29,30)(H,31,32)
InChIKeyMTRJGVMFMHSBCX-UHFFFAOYSA-N
XLogP4.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 10816934
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid
CID 23288409
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
2-[(4-phenylphenyl)sulfonylamino]acetate
CID 6953151
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
3-[(4-bromophenyl)sulfonylamino]-N-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 17192480
3-[4-(benzylsulfamoyl)phenyl]-N-[1-(4-bromophenyl)ethyl]propanamide
CID 43873845
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-[(4-bromophenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 1316963
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid?
The IUPAC name of 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid (CID 151128390) is 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid.
What is the SMILES notation for 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid?
The canonical SMILES for 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid is O=C(CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)NC(CCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid?
The InChIKey is MTRJGVMFMHSBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O5S/c27-22-14-10-20(11-15-22)21-12-16-23(17-13-21)35(33,34)28-18-25(30)29-24(26(31)32)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-17,24,28H,4-5,8-9,18H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid?
2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid has a molecular weight of 559.48 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(4-bromophenyl)phenyl]sulfonylamino]acetyl]amino]-6-phenylhexanoic acid is sourced from PubChem (CID 151128390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).