5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C31H36F3N3O5S — CID 44524063

IUPAC5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N3O3S.C2HF3O2/c1-35-28-13-12-26(20-29(28)36(33,34)31-14-17-32-15-4-5-16-32)23-10-8-22(9-11-23)21-30-27-18-24-6-2-3-7-25(24)19-27;3-2(4,5)1(6)7/h2-3,6-13,20,27,30-31H,4-5,14-19,21H2,1H3;(H,6,7)
InChIKeyFCBUGZXYABXKIY-UHFFFAOYSA-N
MW619.71 g/mol
LogP4.63
Rot. Bonds10

About 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44524063) has the molecular formula C31H36F3N3O5S and a molecular weight of 619.71 g/mol. Its IUPAC name is 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44524063
Molecular FormulaC31H36F3N3O5S
Molecular Weight619.71 g/mol
Exact Mass619.23
IUPAC Name5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N3O3S.C2HF3O2/c1-35-28-13-12-26(20-29(28)36(33,34)31-14-17-32-15-4-5-16-32)23-10-8-22(9-11-23)21-30-27-18-24-6-2-3-7-25(24)19-27;3-2(4,5)1(6)7/h2-3,6-13,20,27,30-31H,4-5,14-19,21H2,1H3;(H,6,7)
InChIKeyFCBUGZXYABXKIY-UHFFFAOYSA-N
XLogP4.63
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.71
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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-methoxy-5-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44523832
5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 44523757
2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44523807
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxybenzenesulfonamide
CID 20936586
5-(benzenesulfonyl)-2-methoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 25180258
N-[3-(azepan-1-yl)propyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20936121
2,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267350
N-benzyl-5-ethyl-2-methoxybenzenesulfonamide
CID 847868
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 44523808

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is FCBUGZXYABXKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S.C2HF3O2/c1-35-28-13-12-26(20-29(28)36(33,34)31-14-17-32-15-4-5-16-32)23-10-8-22(9-11-23)21-30-27-18-24-6-2-3-7-25(24)19-27;3-2(4,5)1(6)7/h2-3,6-13,20,27,30-31H,4-5,14-19,21H2,1H3;(H,6,7).
What are the key properties of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.71 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).