N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid

C21H27F3N2O5S — CID 172709842

IUPACN-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCC1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3S.C2HF3O2/c1-2-16-9-6-12-21(16)14-17(22)13-20-25(23,24)19-11-5-8-15-7-3-4-10-18(15)19;3-2(4,5)1(6)7/h3-5,7-8,10-11,16-17,20,22H,2,6,9,12-14H2,1H3;(H,6,7)/t16?,17-;/m0./s1
InChIKeyFCEQCGCQUOCTTK-KRNWZFANSA-N
MW476.52 g/mol
LogP2.99
Rot. Bonds7

About N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid

N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 172709842) has the molecular formula C21H27F3N2O5S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID172709842
Molecular FormulaC21H27F3N2O5S
Molecular Weight476.52 g/mol
Exact Mass476.16
IUPAC NameN-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCC1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3S.C2HF3O2/c1-2-16-9-6-12-21(16)14-17(22)13-20-25(23,24)19-11-5-8-15-7-3-4-10-18(15)19;3-2(4,5)1(6)7/h3-5,7-8,10-11,16-17,20,22H,2,6,9,12-14H2,1H3;(H,6,7)/t16?,17-;/m0./s1
InChIKeyFCEQCGCQUOCTTK-KRNWZFANSA-N
XLogP2.99
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid (CID 172709842) is N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid is CCC1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is FCEQCGCQUOCTTK-KRNWZFANSA-N. The full InChI is InChI=1S/C19H26N2O3S.C2HF3O2/c1-2-16-9-6-12-21(16)14-17(22)13-20-25(23,24)19-11-5-8-15-7-3-4-10-18(15)19;3-2(4,5)1(6)7/h3-5,7-8,10-11,16-17,20,22H,2,6,9,12-14H2,1H3;(H,6,7)/t16?,17-;/m0./s1.
What are the key properties of N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(2-ethylpyrrolidin-1-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172709842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).