2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid

C14H15N5O4S — CID 20741761

IUPAC2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
SMILESCNc1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(NC(N)=O)c1
InChIInChI=1S/C14H15N5O4S/c1-16-9-6-7-10(12(8-9)17-14(15)20)18-19-11-4-2-3-5-13(11)24(21,22)23/h2-8,16H,1H3,(H3,15,17,20)(H,21,22,23)/b19-18+
InChIKeyICZIOOQNFHXREA-VHEBQXMUSA-N
MW349.37 g/mol
LogP2.88
Rot. Bonds5

About 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid

2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 20741761) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
PubChem CID20741761
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
SMILESCNc1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(NC(N)=O)c1
InChIInChI=1S/C14H15N5O4S/c1-16-9-6-7-10(12(8-9)17-14(15)20)18-19-11-4-2-3-5-13(11)24(21,22)23/h2-8,16H,1H3,(H3,15,17,20)(H,21,22,23)/b19-18+
InChIKeyICZIOOQNFHXREA-VHEBQXMUSA-N
XLogP2.88
TPSA146.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid
CID 58112450
4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
CID 20741797
3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid
CID 20665071
8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 139821792
3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 173470870
7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
CID 20665075
5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 90368836
5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 90368985
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane
CID 90949729
2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59836714
[3-(methylamino)phenyl]urea
CID 23558981

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid (CID 20741761) is 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid is CNc1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(NC(N)=O)c1.
What is the InChIKey of 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is ICZIOOQNFHXREA-VHEBQXMUSA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-16-9-6-7-10(12(8-9)17-14(15)20)18-19-11-4-2-3-5-13(11)24(21,22)23/h2-8,16H,1H3,(H3,15,17,20)(H,21,22,23)/b19-18+.
What are the key properties of 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid?
2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 349.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 20741761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).