2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide

C23H34N4O5S3 — CID 175714172

IUPAC2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2CCN2CCOCC2)s1
InChIInChI=1S/C23H34N4O5S3/c1-25(2)35(30,31)23-11-10-22(33-23)34(28,29)24-20-8-3-4-9-21(20)27-13-6-5-7-19(27)12-14-26-15-17-32-18-16-26/h3-4,8-11,19,24H,5-7,12-18H2,1-2H3
InChIKeyHUTSWZOZZPAWEY-UHFFFAOYSA-N
MW542.75 g/mol
LogP2.88
Rot. Bonds9

About 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide

2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide (PubChem CID 175714172) has the molecular formula C23H34N4O5S3 and a molecular weight of 542.75 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide.

Molecular Properties

Compound Name2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide
PubChem CID175714172
Molecular FormulaC23H34N4O5S3
Molecular Weight542.75 g/mol
Exact Mass542.17
IUPAC Name2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2CCN2CCOCC2)s1
InChIInChI=1S/C23H34N4O5S3/c1-25(2)35(30,31)23-11-10-22(33-23)34(28,29)24-20-8-3-4-9-21(20)27-13-6-5-7-19(27)12-14-26-15-17-32-18-16-26/h3-4,8-11,19,24H,5-7,12-18H2,1-2H3
InChIKeyHUTSWZOZZPAWEY-UHFFFAOYSA-N
XLogP2.88
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.75
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide?
The IUPAC name of 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide (CID 175714172) is 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide.
What is the SMILES notation for 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide?
The canonical SMILES for 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2CCN2CCOCC2)s1.
What is the InChIKey of 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide?
The InChIKey is HUTSWZOZZPAWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5S3/c1-25(2)35(30,31)23-11-10-22(33-23)34(28,29)24-20-8-3-4-9-21(20)27-13-6-5-7-19(27)12-14-26-15-17-32-18-16-26/h3-4,8-11,19,24H,5-7,12-18H2,1-2H3.
What are the key properties of 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide?
2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide has a molecular weight of 542.75 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-5-N-[2-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]phenyl]thiophene-2,5-disulfonamide is sourced from PubChem (CID 175714172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).