2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide

C25H31N3O3S2 — CID 44523807

IUPAC2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc(CNCc3ccsc3)cc2)cc1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C25H31N3O3S2/c1-31-24-9-8-23(16-25(24)33(29,30)27-11-14-28-12-2-3-13-28)22-6-4-20(5-7-22)17-26-18-21-10-15-32-19-21/h4-10,15-16,19,26-27H,2-3,11-14,17-18H2,1H3
InChIKeyHSXCEWYETKUTHF-UHFFFAOYSA-N
MW485.68 g/mol
LogP4.09
Rot. Bonds11

About 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide

2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide (PubChem CID 44523807) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
PubChem CID44523807
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC Name2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc(CNCc3ccsc3)cc2)cc1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C25H31N3O3S2/c1-31-24-9-8-23(16-25(24)33(29,30)27-11-14-28-12-2-3-13-28)22-6-4-20(5-7-22)17-26-18-21-10-15-32-19-21/h4-10,15-16,19,26-27H,2-3,11-14,17-18H2,1H3
InChIKeyHSXCEWYETKUTHF-UHFFFAOYSA-N
XLogP4.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44523825
2-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44523832
4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523691
5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44524063
3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523819
2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523791
N-[3-(azepan-1-yl)propyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20936121
2-methoxy-5-methyl-N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 90500432
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
5-ethyl-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933093
5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44523742
5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 81397573

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide (CID 44523807) is 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide is COc1ccc(-c2ccc(CNCc3ccsc3)cc2)cc1S(=O)(=O)NCCN1CCCC1.
What is the InChIKey of 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
The InChIKey is HSXCEWYETKUTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-31-24-9-8-23(16-25(24)33(29,30)27-11-14-28-12-2-3-13-28)22-6-4-20(5-7-22)17-26-18-21-10-15-32-19-21/h4-10,15-16,19,26-27H,2-3,11-14,17-18H2,1H3.
What are the key properties of 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide?
2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide has a molecular weight of 485.68 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44523807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).