[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

C20H23N3O6S — CID 56509611

IUPAC[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCN(CCN1CCCC1)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6S/c1-21(13-14-22-11-2-3-12-22)20(24)16-7-9-18(10-8-16)29-30(27,28)19-6-4-5-17(15-19)23(25)26/h4-10,15H,2-3,11-14H2,1H3
InChIKeyUAEMPYSGQZKSCS-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.53
Rot. Bonds8

About [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 56509611) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID56509611
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCN(CCN1CCCC1)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6S/c1-21(13-14-22-11-2-3-12-22)20(24)16-7-9-18(10-8-16)29-30(27,28)19-6-4-5-17(15-19)23(25)26/h4-10,15H,2-3,11-14H2,1H3
InChIKeyUAEMPYSGQZKSCS-UHFFFAOYSA-N
XLogP2.53
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55898057
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 43009573
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207742
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207696
[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55967538

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 56509611) is [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is CN(CCN1CCCC1)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is UAEMPYSGQZKSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-21(13-14-22-11-2-3-12-22)20(24)16-7-9-18(10-8-16)29-30(27,28)19-6-4-5-17(15-19)23(25)26/h4-10,15H,2-3,11-14H2,1H3.
What are the key properties of [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 433.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 56509611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).