CID 59099871

C13H14N3O5S — CID 59099871

IUPAC—
SMILESCOc1cc(Nc2ccccc2)ccc1N([N]O)S(=O)(=O)O
InChIInChI=1S/C13H14N3O5S/c1-21-13-9-11(14-10-5-3-2-4-6-10)7-8-12(13)16(15-17)22(18,19)20/h2-9,14,17H,1H3,(H,18,19,20)
InChIKeyKQMCCMSALWCZAT-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.96
Rot. Bonds6

About CID 59099871

CID 59099871 (PubChem CID 59099871) has the molecular formula C13H14N3O5S and a molecular weight of 324.34 g/mol.

Molecular Properties

Compound NameCID 59099871
PubChem CID59099871
Molecular FormulaC13H14N3O5S
Molecular Weight324.34 g/mol
Exact Mass324.07
IUPAC Name—
SMILESCOc1cc(Nc2ccccc2)ccc1N([N]O)S(=O)(=O)O
InChIInChI=1S/C13H14N3O5S/c1-21-13-9-11(14-10-5-3-2-4-6-10)7-8-12(13)16(15-17)22(18,19)20/h2-9,14,17H,1H3,(H,18,19,20)
InChIKeyKQMCCMSALWCZAT-UHFFFAOYSA-N
XLogP1.96
TPSA113.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 59099871 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
methyl N-(4-anilino-2-methoxyphenyl)iminocarbamate
CID 155908090
1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401
4-methoxy-3-methyl-N-phenylaniline
CID 23635969
1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine
CID 154558823
N-phenylaniline;sulfuric acid
CID 11486
1-(4-anilino-2-methoxyphenyl)-3-methylurea
CID 110178450
[1-(4-anilino-2-methoxyphenyl)naphthalen-2-yl] hydrogen sulfate
CID 91216909
4-anilino-2-methoxybenzenediazonium bromide
CID 19770680
2-(2-methoxyanilino)benzenesulfonic acid
CID 54523549
3-methoxy-4-methyl-N-phenylaniline;oxido sulfite
CID 91481114
3-methoxy-4-[2-[4-(4-methoxyanilino)phenyl]hydrazinyl]-N-phenylaniline
CID 57321576

Frequently Asked Questions

What is the IUPAC name of CID 59099871?
The IUPAC name of CID 59099871 (CID 59099871) is not available.
What is the SMILES notation for CID 59099871?
The canonical SMILES for CID 59099871 is COc1cc(Nc2ccccc2)ccc1N([N]O)S(=O)(=O)O.
What is the InChIKey of CID 59099871?
The InChIKey is KQMCCMSALWCZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3O5S/c1-21-13-9-11(14-10-5-3-2-4-6-10)7-8-12(13)16(15-17)22(18,19)20/h2-9,14,17H,1H3,(H,18,19,20).
What are the key properties of CID 59099871?
CID 59099871 has a molecular weight of 324.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59099871 is sourced from PubChem (CID 59099871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).