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

C23H24BrN3O6S — CID 10769007

IUPAC2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O6S/c24-18-6-4-17(5-7-18)22(28)25-19-8-10-20(11-9-19)34(31,32)26-21(23(29)30)3-1-2-12-27-13-15-33-16-14-27/h4-11,21,26H,3,12-16H2,(H,25,28)(H,29,30)
InChIKeyAWDSUFIHUSMPAR-UHFFFAOYSA-N
MW550.43 g/mol
LogP2.16
Rot. Bonds8

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

2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid (PubChem CID 10769007) has the molecular formula C23H24BrN3O6S and a molecular weight of 550.43 g/mol. Its IUPAC name is 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid.

Molecular Properties

Compound Name2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid
PubChem CID10769007
Molecular FormulaC23H24BrN3O6S
Molecular Weight550.43 g/mol
Exact Mass549.06
IUPAC Name2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O6S/c24-18-6-4-17(5-7-18)22(28)25-19-8-10-20(11-9-19)34(31,32)26-21(23(29)30)3-1-2-12-27-13-15-33-16-14-27/h4-11,21,26H,3,12-16H2,(H,25,28)(H,29,30)
InChIKeyAWDSUFIHUSMPAR-UHFFFAOYSA-N
XLogP2.16
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methyl-N-[4-(morpholin-4-ylsulfonyl)phenyl]benzamide
CID 1013383
2-[4-(4-Bromo-benzoylamino)-benzenesulfonylamino]-6-methoxy-hex-4-ynoic acid
CID 10672857
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16244730
4-bromo-N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]benzamide
CID 26249725
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 3986167
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 1311566
4-Bromo-N-(4-fluoro-phenyl)-3-(morpholine-4-sulfonyl)-benzamide
CID 1355709
[2-(3-bromoanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 16247604
2-bromo-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 1319395
N-(2-Bromophenyl)-2-fluoro-5-(morpholine-4-sulfonyl)benzamide
CID 3452152
4-bromo-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 25102357
2-(4-bromophenyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]acetamide
CID 1321520

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid?
The IUPAC name of 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid (CID 10769007) is 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid.
What is the SMILES notation for 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid?
The canonical SMILES for 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid is O=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid?
The InChIKey is AWDSUFIHUSMPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O6S/c24-18-6-4-17(5-7-18)22(28)25-19-8-10-20(11-9-19)34(31,32)26-21(23(29)30)3-1-2-12-27-13-15-33-16-14-27/h4-11,21,26H,3,12-16H2,(H,25,28)(H,29,30).
What are the key properties of 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid?
2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid has a molecular weight of 550.43 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromobenzoyl)amino]phenyl]sulfonylamino]-6-morpholin-4-ylhex-4-ynoic acid is sourced from PubChem (CID 10769007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).