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

C26H33N3O3S2 — CID 44523691

IUPAC4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(CNCc2ccsc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(C)c1
InChIInChI=1S/C26H33N3O3S2/c1-20-15-23(6-8-26(20)34(30,31)28-10-13-29-11-3-4-12-29)24-16-21(5-7-25(24)32-2)17-27-18-22-9-14-33-19-22/h5-9,14-16,19,27-28H,3-4,10-13,17-18H2,1-2H3
InChIKeyFUMNBTUIDFSBKM-UHFFFAOYSA-N
MW499.70 g/mol
LogP4.40
Rot. Bonds11

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

4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 44523691) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID44523691
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC Name4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(CNCc2ccsc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(C)c1
InChIInChI=1S/C26H33N3O3S2/c1-20-15-23(6-8-26(20)34(30,31)28-10-13-29-11-3-4-12-29)24-16-21(5-7-25(24)32-2)17-27-18-22-9-14-33-19-22/h5-9,14-16,19,27-28H,3-4,10-13,17-18H2,1-2H3
InChIKeyFUMNBTUIDFSBKM-UHFFFAOYSA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.40
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
2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44523807
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
2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523791
4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 100546802
N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100759913
4-(aminomethyl)-2-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 106996929
2-methoxy-5-methyl-N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 90500432
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 44523757
3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523819

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 44523691) is 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is COc1ccc(CNCc2ccsc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(C)c1.
What is the InChIKey of 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is FUMNBTUIDFSBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-20-15-23(6-8-26(20)34(30,31)28-10-13-29-11-3-4-12-29)24-16-21(5-7-25(24)32-2)17-27-18-22-9-14-33-19-22/h5-9,14-16,19,27-28H,3-4,10-13,17-18H2,1-2H3.
What are the key properties of 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 499.70 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 44523691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).