2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid

C20H19BrN2O6S — CID 10672857

IUPAC2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid
SMILESCOCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C20H19BrN2O6S/c1-29-13-3-2-4-18(20(25)26)23-30(27,28)17-11-9-16(10-12-17)22-19(24)14-5-7-15(21)8-6-14/h5-12,18,23H,4,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyFFHXMPKAWWFPSX-UHFFFAOYSA-N
MW495.35 g/mol
LogP2.47
Rot. Bonds8

About 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid

2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid (PubChem CID 10672857) has the molecular formula C20H19BrN2O6S and a molecular weight of 495.35 g/mol. Its IUPAC name is 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid.

Molecular Properties

Compound Name2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid
PubChem CID10672857
Molecular FormulaC20H19BrN2O6S
Molecular Weight495.35 g/mol
Exact Mass494.01
IUPAC Name2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid
SMILESCOCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C20H19BrN2O6S/c1-29-13-3-2-4-18(20(25)26)23-30(27,28)17-11-9-16(10-12-17)22-19(24)14-5-7-15(21)8-6-14/h5-12,18,23H,4,13H2,1H3,(H,22,24)(H,25,26)
InChIKeyFFHXMPKAWWFPSX-UHFFFAOYSA-N
XLogP2.47
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(((4-Benzoylamino)phenyl)sulfonyl)glycine
CID 130998
(R)-2-(4-Benzoylamino-benzenesulfonylamino)-3-methyl-butyric acid
CID 10595685
2-[4-(4-Bromo-benzoylamino)-benzenesulfonylamino]-6-morpholin-4-yl-hex-4-ynoic acid
CID 10769007
[2-(4-Bromophenyl)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 16284099
4-bromo-N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]benzamide
CID 26249725
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide
CID 164616929
(S)-N-(4-(N-(2-oxotetrahydrofuran-3-yl)sulfamoyl)phenyl)benzamide
CID 78318344
4-bromo-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3379175
4-bromo-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 5049971
4-bromo-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 25102357
N-[4-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide
CID 164610308
(2R)-2-[(4-benzamidophenyl)sulfonylamino]propanoic acid
CID 5387782

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid?
The IUPAC name of 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid (CID 10672857) is 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid.
What is the SMILES notation for 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid?
The canonical SMILES for 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid is COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid?
The InChIKey is FFHXMPKAWWFPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O6S/c1-29-13-3-2-4-18(20(25)26)23-30(27,28)17-11-9-16(10-12-17)22-19(24)14-5-7-15(21)8-6-14/h5-12,18,23H,4,13H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid?
2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid has a molecular weight of 495.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-methoxyhex-4-ynoic acid is sourced from PubChem (CID 10672857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).