5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide

C21H29N3O4S3 — CID 163241417

IUPAC5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)s2)c1N1CCC(C2CCC2)C1
InChIInChI=1S/C21H29N3O4S3/c1-15-6-4-9-18(21(15)24-13-12-17(14-24)16-7-5-8-16)22-30(25,26)19-10-11-20(29-19)31(27,28)23(2)3/h4,6,9-11,16-17,22H,5,7-8,12-14H2,1-3H3
InChIKeyWIIWJXCSQWIFRP-UHFFFAOYSA-N
MW483.68 g/mol
LogP3.73
Rot. Bonds7

About 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide

5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide (PubChem CID 163241417) has the molecular formula C21H29N3O4S3 and a molecular weight of 483.68 g/mol. Its IUPAC name is 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide.

Molecular Properties

Compound Name5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
PubChem CID163241417
Molecular FormulaC21H29N3O4S3
Molecular Weight483.68 g/mol
Exact Mass483.13
IUPAC Name5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)s2)c1N1CCC(C2CCC2)C1
InChIInChI=1S/C21H29N3O4S3/c1-15-6-4-9-18(21(15)24-13-12-17(14-24)16-7-5-8-16)22-30(25,26)19-10-11-20(29-19)31(27,28)23(2)3/h4,6,9-11,16-17,22H,5,7-8,12-14H2,1-3H3
InChIKeyWIIWJXCSQWIFRP-UHFFFAOYSA-N
XLogP3.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The IUPAC name of 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide (CID 163241417) is 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide.
What is the SMILES notation for 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The canonical SMILES for 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide is Cc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)s2)c1N1CCC(C2CCC2)C1.
What is the InChIKey of 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The InChIKey is WIIWJXCSQWIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S3/c1-15-6-4-9-18(21(15)24-13-12-17(14-24)16-7-5-8-16)22-30(25,26)19-10-11-20(29-19)31(27,28)23(2)3/h4,6,9-11,16-17,22H,5,7-8,12-14H2,1-3H3.
What are the key properties of 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide has a molecular weight of 483.68 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(3-cyclobutylpyrrolidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide is sourced from PubChem (CID 163241417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).