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

C32H38F3N3O6S — CID 44523742

IUPAC5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N3O4S.C2HF3O2/c1-36-28-11-9-22(21-31-26-18-23-7-3-4-8-24(23)19-26)17-27(28)25-10-12-29(37-2)30(20-25)38(34,35)32-13-16-33-14-5-6-15-33;3-2(4,5)1(6)7/h3-4,7-12,17,20,26,31-32H,5-6,13-16,18-19,21H2,1-2H3;(H,6,7)
InChIKeyRWOJGUGNGAEOJF-UHFFFAOYSA-N
MW649.73 g/mol
LogP4.64
Rot. Bonds11

About 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

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 (PubChem CID 44523742) has the molecular formula C32H38F3N3O6S and a molecular weight of 649.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44523742
Molecular FormulaC32H38F3N3O6S
Molecular Weight649.73 g/mol
Exact Mass649.24
IUPAC Name5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N3O4S.C2HF3O2/c1-36-28-11-9-22(21-31-26-18-23-7-3-4-8-24(23)19-26)17-27(28)25-10-12-29(37-2)30(20-25)38(34,35)32-13-16-33-14-5-6-15-33;3-2(4,5)1(6)7/h3-4,7-12,17,20,26,31-32H,5-6,13-16,18-19,21H2,1-2H3;(H,6,7)
InChIKeyRWOJGUGNGAEOJF-UHFFFAOYSA-N
XLogP4.64
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RWOJGUGNGAEOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S.C2HF3O2/c1-36-28-11-9-22(21-31-26-18-23-7-3-4-8-24(23)19-26)17-27(28)25-10-12-29(37-2)30(20-25)38(34,35)32-13-16-33-14-5-6-15-33;3-2(4,5)1(6)7/h3-4,7-12,17,20,26,31-32H,5-6,13-16,18-19,21H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 649.73 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44523742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).