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

C27H24ClN5O7S — CID 70125234

IUPACN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide
SMILESCOc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C27H24ClN5O7S/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/h2-9,11,13-14,22,31H,10,12,15H2,1H3,(H2,29,30)/t22-/m0/s1
InChIKeyGOKNXCCBRSXEQV-QFIPXVFZSA-N
MW598.04 g/mol
LogP4.26
Rot. Bonds9

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

N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide (PubChem CID 70125234) has the molecular formula C27H24ClN5O7S and a molecular weight of 598.04 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.

Molecular Properties

Compound NameN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide
PubChem CID70125234
Molecular FormulaC27H24ClN5O7S
Molecular Weight598.04 g/mol
Exact Mass597.11
IUPAC NameN-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide
SMILESCOc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C27H24ClN5O7S/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/h2-9,11,13-14,22,31H,10,12,15H2,1H3,(H2,29,30)/t22-/m0/s1
InChIKeyGOKNXCCBRSXEQV-QFIPXVFZSA-N
XLogP4.26
TPSA166.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.04
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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?
The IUPAC name of N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide (CID 70125234) is N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide.
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?
The canonical SMILES for N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide is COc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)C1=O.
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?
The InChIKey is GOKNXCCBRSXEQV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24ClN5O7S/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/h2-9,11,13-14,22,31H,10,12,15H2,1H3,(H2,29,30)/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?
N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide has a molecular weight of 598.04 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 70125234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).