4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide

C19H21N3O5S — CID 43069459

IUPAC4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5S/c1-13-8-9-15(12-17(13)22(24)25)28(26,27)20-18-14(2)6-5-7-16(18)19(23)21-10-3-4-11-21/h5-9,12,20H,3-4,10-11H2,1-2H3
InChIKeyOMOPBGQUZZTVCS-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.25
Rot. Bonds5

About 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide

4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 43069459) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide
PubChem CID43069459
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5S/c1-13-8-9-15(12-17(13)22(24)25)28(26,27)20-18-14(2)6-5-7-16(18)19(23)21-10-3-4-11-21/h5-9,12,20H,3-4,10-11H2,1-2H3
InChIKeyOMOPBGQUZZTVCS-UHFFFAOYSA-N
XLogP3.25
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide (CID 43069459) is 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is OMOPBGQUZZTVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-13-8-9-15(12-17(13)22(24)25)28(26,27)20-18-14(2)6-5-7-16(18)19(23)21-10-3-4-11-21/h5-9,12,20H,3-4,10-11H2,1-2H3.
What are the key properties of 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide?
4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43069459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).