[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C27H28N2O5S — CID 55776473

IUPAC[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C27H28N2O5S/c1-18-9-10-19(2)24(17-18)35(32,33)34-22-13-11-21(12-14-22)26(30)28-23-8-6-7-20(3)25(23)27(31)29-15-4-5-16-29/h6-14,17H,4-5,15-16H2,1-3H3,(H,28,30)
InChIKeyQAKCUEZKTJDUIA-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.87
Rot. Bonds6

About [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 55776473) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID55776473
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C27H28N2O5S/c1-18-9-10-19(2)24(17-18)35(32,33)34-22-13-11-21(12-14-22)26(30)28-23-8-6-7-20(3)25(23)27(31)29-15-4-5-16-29/h6-14,17H,4-5,15-16H2,1-3H3,(H,28,30)
InChIKeyQAKCUEZKTJDUIA-UHFFFAOYSA-N
XLogP4.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119715803
4-(methoxymethyl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 47035979
2-methyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-5-methylsulfonylbenzamide
CID 55714655
3-amino-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 119715820
[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55784939
4-(3,5-dimethylpyrazol-1-yl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55715651
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
[4-[3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 47087994
2-iodo-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55715681
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26590795
ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
CID 31098019
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 55776473) is [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3cccc(C)c3C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is QAKCUEZKTJDUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-18-9-10-19(2)24(17-18)35(32,33)34-22-13-11-21(12-14-22)26(30)28-23-8-6-7-20(3)25(23)27(31)29-15-4-5-16-29/h6-14,17H,4-5,15-16H2,1-3H3,(H,28,30).
What are the key properties of [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 492.60 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 55776473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).