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

C19H23ClN4O6S — CID 18322476

IUPAC2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
SMILESNC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C19H23ClN4O6S/c20-14-3-1-4-16(12-14)31(27,28)24-17(18(25)26)11-13-5-7-15(8-6-13)29-9-2-10-30-23-19(21)22/h1,3-8,12,17,24H,2,9-11H2,(H,25,26)(H4,21,22,23)
InChIKeyDRUVKBHBKAEGOZ-UHFFFAOYSA-N
MW470.94 g/mol
LogP1.29
Rot. Bonds12

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

2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (PubChem CID 18322476) has the molecular formula C19H23ClN4O6S and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
PubChem CID18322476
Molecular FormulaC19H23ClN4O6S
Molecular Weight470.94 g/mol
Exact Mass470.10
IUPAC Name2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
SMILESNC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C19H23ClN4O6S/c20-14-3-1-4-16(12-14)31(27,28)24-17(18(25)26)11-13-5-7-15(8-6-13)29-9-2-10-30-23-19(21)22/h1,3-8,12,17,24H,2,9-11H2,(H,25,26)(H4,21,22,23)
InChIKeyDRUVKBHBKAEGOZ-UHFFFAOYSA-N
XLogP1.29
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 51.29
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-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 57128445
3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 18322491
2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322448
(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 59873661
2-[(2-bromophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322523
2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322529
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 57258256
2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 22946565
(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid
CID 22946557
(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(3,4-difluorophenyl)sulfonylamino]propaneperoxoate
CID 139931454
4-amino-2-[(3-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084159
(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-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (CID 18322476) is 2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is NC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2cccc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
The InChIKey is DRUVKBHBKAEGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O6S/c20-14-3-1-4-16(12-14)31(27,28)24-17(18(25)26)11-13-5-7-15(8-6-13)29-9-2-10-30-23-19(21)22/h1,3-8,12,17,24H,2,9-11H2,(H,25,26)(H4,21,22,23).
What are the key properties of 2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?
2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid has a molecular weight of 470.94 g/mol, XLogP of 1.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 18322476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).