methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

C18H22N4O10S3 — CID 22886189

IUPACmethyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
SMILESCOS(=O)(=O)OCCS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)OC)c(N)cc2NC(C)=O)cc1
InChIInChI=1S/C18H22N4O10S3/c1-12(23)20-16-10-15(19)18(34(26,27)30-2)11-17(16)22-21-13-4-6-14(7-5-13)33(24,25)9-8-32-35(28,29)31-3/h4-7,10-11H,8-9,19H2,1-3H3,(H,20,23)/b22-21+
InChIKeyKVZQTSNALXHDBC-QURGRASLSA-N
MW550.59 g/mol
LogP1.66
Rot. Bonds11

About methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate

methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (PubChem CID 22886189) has the molecular formula C18H22N4O10S3 and a molecular weight of 550.59 g/mol. Its IUPAC name is methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
PubChem CID22886189
Molecular FormulaC18H22N4O10S3
Molecular Weight550.59 g/mol
Exact Mass550.05
IUPAC Namemethyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
SMILESCOS(=O)(=O)OCCS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)OC)c(N)cc2NC(C)=O)cc1
InChIInChI=1S/C18H22N4O10S3/c1-12(23)20-16-10-15(19)18(34(26,27)30-2)11-17(16)22-21-13-4-6-14(7-5-13)33(24,25)9-8-32-35(28,29)31-3/h4-7,10-11H,8-9,19H2,1-3H3,(H,20,23)/b22-21+
InChIKeyKVZQTSNALXHDBC-QURGRASLSA-N
XLogP1.66
TPSA209.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid
CID 22976344
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
disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59858344
4-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121
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
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
7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 144979868

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate (CID 22886189) is methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is COS(=O)(=O)OCCS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)OC)c(N)cc2NC(C)=O)cc1.
What is the InChIKey of methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?
The InChIKey is KVZQTSNALXHDBC-QURGRASLSA-N. The full InChI is InChI=1S/C18H22N4O10S3/c1-12(23)20-16-10-15(19)18(34(26,27)30-2)11-17(16)22-21-13-4-6-14(7-5-13)33(24,25)9-8-32-35(28,29)31-3/h4-7,10-11H,8-9,19H2,1-3H3,(H,20,23)/b22-21+.
What are the key properties of methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate?
methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 550.59 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 22886189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).