3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C30H34F3N3O4S — CID 44523722

IUPAC3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1
InChIInChI=1S/C28H33N3O2S.C2HF3O2/c32-34(33,30-14-17-31-15-3-4-16-31)28-9-5-8-26(20-28)23-12-10-22(11-13-23)21-29-27-18-24-6-1-2-7-25(24)19-27;3-2(4,5)1(6)7/h1-2,5-13,20,27,29-30H,3-4,14-19,21H2;(H,6,7)
InChIKeyGWIPCEOWCIIIRZ-UHFFFAOYSA-N
MW589.68 g/mol
LogP4.62
Rot. Bonds9

About 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44523722) has the molecular formula C30H34F3N3O4S and a molecular weight of 589.68 g/mol. Its IUPAC name is 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44523722
Molecular FormulaC30H34F3N3O4S
Molecular Weight589.68 g/mol
Exact Mass589.22
IUPAC Name3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1
InChIInChI=1S/C28H33N3O2S.C2HF3O2/c32-34(33,30-14-17-31-15-3-4-16-31)28-9-5-8-26(20-28)23-12-10-22(11-13-23)21-29-27-18-24-6-1-2-7-25(24)19-27;3-2(4,5)1(6)7/h1-2,5-13,20,27,29-30H,3-4,14-19,21H2;(H,6,7)
InChIKeyGWIPCEOWCIIIRZ-UHFFFAOYSA-N
XLogP4.62
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523819
N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
CID 68603893
3-phenyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999788
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 44523808
5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 44523757
3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride
CID 114958196
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049
3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357
2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523791

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44523722) is 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1.
What is the InChIKey of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GWIPCEOWCIIIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S.C2HF3O2/c32-34(33,30-14-17-31-15-3-4-16-31)28-9-5-8-26(20-28)23-12-10-22(11-13-23)21-29-27-18-24-6-1-2-7-25(24)19-27;3-2(4,5)1(6)7/h1-2,5-13,20,27,29-30H,3-4,14-19,21H2;(H,6,7).
What are the key properties of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.68 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44523722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).