N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

C29H25ClF3N5O9S — CID 70125233

IUPACN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24ClN5O7S.C2HF3O2/c1-39-24-14-16-9-11-30-26(29)20(16)13-17(24)15-32-12-10-22(27(32)34)31-41(37,38)19-7-5-18(6-8-19)40-25-21(28)3-2-4-23(25)33(35)36;3-2(4,5)1(6)7/h2-9,11,13-14,22,31H,10,12,15H2,1H3,(H2,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyZZZUISYRHBESAT-FTBISJDPSA-N
MW712.06 g/mol
LogP4.89
Rot. Bonds9

About N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 70125233) has the molecular formula C29H25ClF3N5O9S and a molecular weight of 712.06 g/mol. Its IUPAC name is N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID70125233
Molecular FormulaC29H25ClF3N5O9S
Molecular Weight712.06 g/mol
Exact Mass711.10
IUPAC NameN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24ClN5O7S.C2HF3O2/c1-39-24-14-16-9-11-30-26(29)20(16)13-17(24)15-32-12-10-22(27(32)34)31-41(37,38)19-7-5-18(6-8-19)40-25-21(28)3-2-4-23(25)33(35)36;3-2(4,5)1(6)7/h2-9,11,13-14,22,31H,10,12,15H2,1H3,(H2,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyZZZUISYRHBESAT-FTBISJDPSA-N
XLogP4.89
TPSA204.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.06
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 70125233) is N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZZZUISYRHBESAT-FTBISJDPSA-N. The full InChI is InChI=1S/C27H24ClN5O7S.C2HF3O2/c1-39-24-14-16-9-11-30-26(29)20(16)13-17(24)15-32-12-10-22(27(32)34)31-41(37,38)19-7-5-18(6-8-19)40-25-21(28)3-2-4-23(25)33(35)36;3-2(4,5)1(6)7/h2-9,11,13-14,22,31H,10,12,15H2,1H3,(H2,29,30);(H,6,7)/t22-;/m0./s1.
What are the key properties of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 712.06 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70125233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).