4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid

C17H20N4O8S2 — CID 22976344

IUPAC4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCC(=O)Nc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(CCCOS(=O)(=O)O)cc1
InChIInChI=1S/C17H20N4O8S2/c1-11(22)19-15-9-14(18)17(30(23,24)25)10-16(15)21-20-13-6-4-12(5-7-13)3-2-8-29-31(26,27)28/h4-7,9-10H,2-3,8,18H2,1H3,(H,19,22)(H,23,24,25)(H,26,27,28)/b21-20+
InChIKeyBLDMNRDLECEXPT-QZQOTICOSA-N
MW472.50 g/mol
LogP2.64
Rot. Bonds9

About 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid

4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 22976344) has the molecular formula C17H20N4O8S2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID22976344
Molecular FormulaC17H20N4O8S2
Molecular Weight472.50 g/mol
Exact Mass472.07
IUPAC Name4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCC(=O)Nc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(CCCOS(=O)(=O)O)cc1
InChIInChI=1S/C17H20N4O8S2/c1-11(22)19-15-9-14(18)17(30(23,24)25)10-16(15)21-20-13-6-4-12(5-7-13)3-2-8-29-31(26,27)28/h4-7,9-10H,2-3,8,18H2,1H3,(H,19,22)(H,23,24,25)(H,26,27,28)/b21-20+
InChIKeyBLDMNRDLECEXPT-QZQOTICOSA-N
XLogP2.64
TPSA197.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-acetamido-2-amino-5-[[4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 160838474
4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89366390
2-[[5-acetamido-2-methoxy-4-[[2-sulfo-4-(3-sulfooxypropyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-diamino-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 90250303
methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 22886189
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid
CID 58820481
disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159828
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21028687
4-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid (CID 22976344) is 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid is CC(=O)Nc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(CCCOS(=O)(=O)O)cc1.
What is the InChIKey of 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is BLDMNRDLECEXPT-QZQOTICOSA-N. The full InChI is InChI=1S/C17H20N4O8S2/c1-11(22)19-15-9-14(18)17(30(23,24)25)10-16(15)21-20-13-6-4-12(5-7-13)3-2-8-29-31(26,27)28/h4-7,9-10H,2-3,8,18H2,1H3,(H,19,22)(H,23,24,25)(H,26,27,28)/b21-20+.
What are the key properties of 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid?
4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 472.50 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 22976344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).