2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

C18H21N5O7S2 — CID 3291928

IUPAC2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESCOCCCNC(=S)NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H21N5O7S2/c1-30-10-4-9-19-18(31)21-20-15-8-7-12(23(26)27)11-16(15)32(28,29)22-14-6-3-2-5-13(14)17(24)25/h2-3,5-8,11,20,22H,4,9-10H2,1H3,(H,24,25)(H2,19,21,31)
InChIKeyAYSXHUWQLAPCMW-UHFFFAOYSA-N
MW483.53 g/mol
LogP1.92
Rot. Bonds11

About 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid

2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 3291928) has the molecular formula C18H21N5O7S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID3291928
Molecular FormulaC18H21N5O7S2
Molecular Weight483.53 g/mol
Exact Mass483.09
IUPAC Name2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
SMILESCOCCCNC(=S)NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H21N5O7S2/c1-30-10-4-9-19-18(31)21-20-15-8-7-12(23(26)27)11-16(15)32(28,29)22-14-6-3-2-5-13(14)17(24)25/h2-3,5-8,11,20,22H,4,9-10H2,1H3,(H,24,25)(H2,19,21,31)
InChIKeyAYSXHUWQLAPCMW-UHFFFAOYSA-N
XLogP1.92
TPSA171.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid (CID 3291928) is 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is COCCCNC(=S)NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is AYSXHUWQLAPCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O7S2/c1-30-10-4-9-19-18(31)21-20-15-8-7-12(23(26)27)11-16(15)32(28,29)22-14-6-3-2-5-13(14)17(24)25/h2-3,5-8,11,20,22H,4,9-10H2,1H3,(H,24,25)(H2,19,21,31).
What are the key properties of 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid?
2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 483.53 g/mol, XLogP of 1.92, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3-methoxypropylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 3291928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).