N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide

C25H22ClN3O4S — CID 15545831

IUPACN-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(Cl)c5c4)C3=O)cc2c1
InChIInChI=1S/C25H22ClN3O4S/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16/h2-8,10,12-14,23,28H,9,11,15H2,1H3/t23-/m0/s1
InChIKeyOVNAHQFKHOJAIQ-QHCPKHFHSA-N
MW495.99 g/mol
LogP4.13
Rot. Bonds6

About N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide

N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide (PubChem CID 15545831) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
PubChem CID15545831
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC NameN-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(Cl)c5c4)C3=O)cc2c1
InChIInChI=1S/C25H22ClN3O4S/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16/h2-8,10,12-14,23,28H,9,11,15H2,1H3/t23-/m0/s1
InChIKeyOVNAHQFKHOJAIQ-QHCPKHFHSA-N
XLogP4.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide (CID 15545831) is N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(Cl)c5c4)C3=O)cc2c1.
What is the InChIKey of N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
The InChIKey is OVNAHQFKHOJAIQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16/h2-8,10,12-14,23,28H,9,11,15H2,1H3/t23-/m0/s1.
What are the key properties of N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide?
N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide has a molecular weight of 495.99 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-chloroisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 15545831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).