5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide

C22H33N3O4S3 — CID 175714134

IUPAC5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
SMILESCCC1(CC)CCN(c2c(C)cccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)s2)CC1
InChIInChI=1S/C22H33N3O4S3/c1-6-22(7-2)13-15-25(16-14-22)21-17(3)9-8-10-18(21)23-31(26,27)19-11-12-20(30-19)32(28,29)24(4)5/h8-12,23H,6-7,13-16H2,1-5H3
InChIKeyAEIFBSOKNIARAY-UHFFFAOYSA-N
MW499.72 g/mol
LogP4.51
Rot. Bonds8

About 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide

5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide (PubChem CID 175714134) has the molecular formula C22H33N3O4S3 and a molecular weight of 499.72 g/mol. Its IUPAC name is 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide.

Molecular Properties

Compound Name5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
PubChem CID175714134
Molecular FormulaC22H33N3O4S3
Molecular Weight499.72 g/mol
Exact Mass499.16
IUPAC Name5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide
SMILESCCC1(CC)CCN(c2c(C)cccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)s2)CC1
InChIInChI=1S/C22H33N3O4S3/c1-6-22(7-2)13-15-25(16-14-22)21-17(3)9-8-10-18(21)23-31(26,27)19-11-12-20(30-19)32(28,29)24(4)5/h8-12,23H,6-7,13-16H2,1-5H3
InChIKeyAEIFBSOKNIARAY-UHFFFAOYSA-N
XLogP4.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The IUPAC name of 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide (CID 175714134) is 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide.
What is the SMILES notation for 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The canonical SMILES for 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide is CCC1(CC)CCN(c2c(C)cccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)s2)CC1.
What is the InChIKey of 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
The InChIKey is AEIFBSOKNIARAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S3/c1-6-22(7-2)13-15-25(16-14-22)21-17(3)9-8-10-18(21)23-31(26,27)19-11-12-20(30-19)32(28,29)24(4)5/h8-12,23H,6-7,13-16H2,1-5H3.
What are the key properties of 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide?
5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide has a molecular weight of 499.72 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4,4-diethylpiperidin-1-yl)-3-methylphenyl]-2-N,2-N-dimethylthiophene-2,5-disulfonamide is sourced from PubChem (CID 175714134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).