S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate

C34H28ClN7O6S2 — CID 20603728

IUPACS-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2ccc(NNCOn3ncc4c([N+](=O)[O-])cccc43)cc2)c1)SC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H28ClN7O6S2/c35-25-14-12-24(13-15-25)33(23-6-2-1-3-7-23)49-34(43)38-28-8-4-9-29(20-28)50(46,47)40-27-18-16-26(17-19-27)39-36-22-48-41-31-10-5-11-32(42(44)45)30(31)21-37-41/h1-21,33,36,39-40H,22H2,(H,38,43)
InChIKeyQAQKZXYBEDGZGJ-UHFFFAOYSA-N
MW730.23 g/mol
LogP7.46
Rot. Bonds13

About S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate

S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate (PubChem CID 20603728) has the molecular formula C34H28ClN7O6S2 and a molecular weight of 730.23 g/mol. Its IUPAC name is S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate.

Molecular Properties

Compound NameS-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate
PubChem CID20603728
Molecular FormulaC34H28ClN7O6S2
Molecular Weight730.23 g/mol
Exact Mass729.12
IUPAC NameS-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2ccc(NNCOn3ncc4c([N+](=O)[O-])cccc43)cc2)c1)SC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H28ClN7O6S2/c35-25-14-12-24(13-15-25)33(23-6-2-1-3-7-23)49-34(43)38-28-8-4-9-29(20-28)50(46,47)40-27-18-16-26(17-19-27)39-36-22-48-41-31-10-5-11-32(42(44)45)30(31)21-37-41/h1-21,33,36,39-40H,22H2,(H,38,43)
InChIKeyQAQKZXYBEDGZGJ-UHFFFAOYSA-N
XLogP7.46
TPSA169.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.23
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate 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-[[[(4-chlorophenyl)-phenylmethyl]-methylidene-oxo-lambda6-sulfanyl]amino]-N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide
CID 20603749
N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide
CID 23387050

Frequently Asked Questions

What is the IUPAC name of S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate?
The IUPAC name of S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate (CID 20603728) is S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate.
What is the SMILES notation for S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate?
The canonical SMILES for S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate is O=C(Nc1cccc(S(=O)(=O)Nc2ccc(NNCOn3ncc4c([N+](=O)[O-])cccc43)cc2)c1)SC(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate?
The InChIKey is QAQKZXYBEDGZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN7O6S2/c35-25-14-12-24(13-15-25)33(23-6-2-1-3-7-23)49-34(43)38-28-8-4-9-29(20-28)50(46,47)40-27-18-16-26(17-19-27)39-36-22-48-41-31-10-5-11-32(42(44)45)30(31)21-37-41/h1-21,33,36,39-40H,22H2,(H,38,43).
What are the key properties of S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate?
S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate has a molecular weight of 730.23 g/mol, XLogP of 7.46, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chlorophenyl)-phenylmethyl] N-[3-[[4-[2-[(4-nitroindazol-1-yl)oxymethyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamothioate is sourced from PubChem (CID 20603728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).