2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

C20H23N5O6S2 — CID 4216351

IUPAC2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NC1CCCCC1
InChIInChI=1S/C20H23N5O6S2/c26-19(27)15-8-4-5-9-16(15)24-33(30,31)18-12-14(25(28)29)10-11-17(18)22-23-20(32)21-13-6-2-1-3-7-13/h4-5,8-13,22,24H,1-3,6-7H2,(H,26,27)(H2,21,23,32)
InChIKeyLCRLLUIGLRQGPW-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.22
Rot. Bonds8

About 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 4216351) has the molecular formula C20H23N5O6S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID4216351
Molecular FormulaC20H23N5O6S2
Molecular Weight493.57 g/mol
Exact Mass493.11
IUPAC Name2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NC1CCCCC1
InChIInChI=1S/C20H23N5O6S2/c26-19(27)15-8-4-5-9-16(15)24-33(30,31)18-12-14(25(28)29)10-11-17(18)22-23-20(32)21-13-6-2-1-3-7-13/h4-5,8-13,22,24H,1-3,6-7H2,(H,26,27)(H2,21,23,32)
InChIKeyLCRLLUIGLRQGPW-UHFFFAOYSA-N
XLogP3.22
TPSA162.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 3291928
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CID 8657125
2-[[5-nitro-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]phenyl]sulfonylamino]benzoic acid
CID 3376260
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CID 3440829
2-[(2-fluorophenyl)sulfonylamino]-5-nitrobenzoic acid
CID 16773625
2-[[2-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6186453
2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6535450
2-[[2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 5215188
2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4694005
2-[[2-[(2E)-2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6187961
2-[[2-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4023058
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (CID 4216351) is 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NC1CCCCC1.
What is the InChIKey of 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is LCRLLUIGLRQGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6S2/c26-19(27)15-8-4-5-9-16(15)24-33(30,31)18-12-14(25(28)29)10-11-17(18)22-23-20(32)21-13-6-2-1-3-7-13/h4-5,8-13,22,24H,1-3,6-7H2,(H,26,27)(H2,21,23,32).
What are the key properties of 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 493.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(cyclohexylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 4216351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).