2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

C19H23BrN4O6S — CID 18322523

IUPAC2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
SMILESNC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2ccccc2Br)C(=O)O)cc1
InChIInChI=1S/C19H23BrN4O6S/c20-15-4-1-2-5-17(15)31(27,28)24-16(18(25)26)12-13-6-8-14(9-7-13)29-10-3-11-30-23-19(21)22/h1-2,4-9,16,24H,3,10-12H2,(H,25,26)(H4,21,22,23)
InChIKeyZBIWNLMZUZDODW-UHFFFAOYSA-N
MW515.39 g/mol
LogP1.40
Rot. Bonds12

About 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (PubChem CID 18322523) has the molecular formula C19H23BrN4O6S and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
PubChem CID18322523
Molecular FormulaC19H23BrN4O6S
Molecular Weight515.39 g/mol
Exact Mass514.05
IUPAC Name2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
SMILESNC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2ccccc2Br)C(=O)O)cc1
InChIInChI=1S/C19H23BrN4O6S/c20-15-4-1-2-5-17(15)31(27,28)24-16(18(25)26)12-13-6-8-14(9-7-13)29-10-3-11-30-23-19(21)22/h1-2,4-9,16,24H,3,10-12H2,(H,25,26)(H4,21,22,23)
InChIKeyZBIWNLMZUZDODW-UHFFFAOYSA-N
XLogP1.40
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 59873661
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid
CID 22946557
3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 18322491
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 57258256
2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322476
2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322529
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322448
2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 22946565
(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propaneperoxoate
CID 139931459
(2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 57128445
(2,2,2-trifluoroacetyl) (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propaneperoxoate
CID 139931455
(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4-iodophenyl)sulfonylamino]propaneperoxoate
CID 139931527

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (CID 18322523) is 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is NC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2ccccc2Br)C(=O)O)cc1.
What is the InChIKey of 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The InChIKey is ZBIWNLMZUZDODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O6S/c20-15-4-1-2-5-17(15)31(27,28)24-16(18(25)26)12-13-6-8-14(9-7-13)29-10-3-11-30-23-19(21)22/h1-2,4-9,16,24H,3,10-12H2,(H,25,26)(H4,21,22,23).
What are the key properties of 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid has a molecular weight of 515.39 g/mol, XLogP of 1.40, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 18322523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).