2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide

C25H31N3O2S2 — CID 44523825

IUPAC2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(CNCc3ccsc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C25H31N3O2S2/c1-20-16-24(8-9-25(20)32(29,30)27-11-14-28-12-2-3-13-28)23-6-4-21(5-7-23)17-26-18-22-10-15-31-19-22/h4-10,15-16,19,26-27H,2-3,11-14,17-18H2,1H3
InChIKeyUTYZHXJCQPFTNO-UHFFFAOYSA-N
MW469.68 g/mol
LogP4.39
Rot. Bonds10

About 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide

2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide (PubChem CID 44523825) has the molecular formula C25H31N3O2S2 and a molecular weight of 469.68 g/mol. Its IUPAC name is 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
PubChem CID44523825
Molecular FormulaC25H31N3O2S2
Molecular Weight469.68 g/mol
Exact Mass469.19
IUPAC Name2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(CNCc3ccsc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C25H31N3O2S2/c1-20-16-24(8-9-25(20)32(29,30)27-11-14-28-12-2-3-13-28)23-6-4-21(5-7-23)17-26-18-22-10-15-31-19-22/h4-10,15-16,19,26-27H,2-3,11-14,17-18H2,1H3
InChIKeyUTYZHXJCQPFTNO-UHFFFAOYSA-N
XLogP4.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.68
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523691
2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44523807
2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44523832
2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523791
3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523819
4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 106996929
5-bromo-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60661463
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 61242109
5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 44523787
1-(2-piperidin-1-ylethyl)-3-(thiophen-3-ylmethyl)urea
CID 47247061
2,4-dibromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 61059343
4-fluoro-2-methyl-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 86266436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide (CID 44523825) is 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide is Cc1cc(-c2ccc(CNCc3ccsc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.
What is the InChIKey of 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The InChIKey is UTYZHXJCQPFTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S2/c1-20-16-24(8-9-25(20)32(29,30)27-11-14-28-12-2-3-13-28)23-6-4-21(5-7-23)17-26-18-22-10-15-31-19-22/h4-10,15-16,19,26-27H,2-3,11-14,17-18H2,1H3.
What are the key properties of 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide has a molecular weight of 469.68 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44523825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).