[3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea

C15H17N5O4S — CID 129086311

IUPAC[3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea
SMILESNC(=O)Nc1ccc(/N=N/c2ccc(S(=O)(=O)CCO)cc2)c(N)c1
InChIInChI=1S/C15H17N5O4S/c16-13-9-11(18-15(17)22)3-6-14(13)20-19-10-1-4-12(5-2-10)25(23,24)8-7-21/h1-6,9,21H,7-8,16H2,(H3,17,18,22)/b20-19+
InChIKeyONPCLSVAEDCZQE-FMQUCBEESA-N
MW363.40 g/mol
LogP1.94
Rot. Bonds6

About [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea

[3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea (PubChem CID 129086311) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea.

Molecular Properties

Compound Name[3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea
PubChem CID129086311
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name[3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea
SMILESNC(=O)Nc1ccc(/N=N/c2ccc(S(=O)(=O)CCO)cc2)c(N)c1
InChIInChI=1S/C15H17N5O4S/c16-13-9-11(18-15(17)22)3-6-14(13)20-19-10-1-4-12(5-2-10)25(23,24)8-7-21/h1-6,9,21H,7-8,16H2,(H3,17,18,22)/b20-19+
InChIKeyONPCLSVAEDCZQE-FMQUCBEESA-N
XLogP1.94
TPSA160.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[4-[(2,4-diaminophenyl)diazenyl]phenyl]acetamide
CID 29045
hexasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3-sulfo-6-sulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 101364110
5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136898726
disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
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
heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101364112
methyl 4-acetamido-2-amino-5-[[4-(2-methoxysulfonyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 22886189
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
(3-amino-4-fluorophenyl)urea
CID 16776521
2-(4-isothiocyanatophenyl)sulfonylethanol
CID 3479687

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea?
The IUPAC name of [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea (CID 129086311) is [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea.
What is the SMILES notation for [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea?
The canonical SMILES for [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea is NC(=O)Nc1ccc(/N=N/c2ccc(S(=O)(=O)CCO)cc2)c(N)c1.
What is the InChIKey of [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea?
The InChIKey is ONPCLSVAEDCZQE-FMQUCBEESA-N. The full InChI is InChI=1S/C15H17N5O4S/c16-13-9-11(18-15(17)22)3-6-14(13)20-19-10-1-4-12(5-2-10)25(23,24)8-7-21/h1-6,9,21H,7-8,16H2,(H3,17,18,22)/b20-19+.
What are the key properties of [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea?
[3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea has a molecular weight of 363.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea is sourced from PubChem (CID 129086311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).