N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide

C18H19N3O6S — CID 27672558

IUPACN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O6S/c1-12-4-5-13(10-16(12)21(24)25)18(23)19-15-11-14(6-7-17(15)22)28(26,27)20-8-2-3-9-20/h4-7,10-11,22H,2-3,8-9H2,1H3,(H,19,23)
InChIKeyXRPUMAVTLILNLE-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.65
Rot. Bonds5

About N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide

N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide (PubChem CID 27672558) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
PubChem CID27672558
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O6S/c1-12-4-5-13(10-16(12)21(24)25)18(23)19-15-11-14(6-7-17(15)22)28(26,27)20-8-2-3-9-20/h4-7,10-11,22H,2-3,8-9H2,1H3,(H,19,23)
InChIKeyXRPUMAVTLILNLE-UHFFFAOYSA-N
XLogP2.65
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 27672653
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide
CID 166495094
4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 4843950
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 27672665
methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 7695652
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
4-(dimethylsulfamoyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4852363
4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46652855
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide (CID 27672558) is N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide?
The InChIKey is XRPUMAVTLILNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-12-4-5-13(10-16(12)21(24)25)18(23)19-15-11-14(6-7-17(15)22)28(26,27)20-8-2-3-9-20/h4-7,10-11,22H,2-3,8-9H2,1H3,(H,19,23).
What are the key properties of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide?
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide has a molecular weight of 405.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 27672558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).