N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

C18H18F2N2O4S — CID 99819725

IUPACN-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESCOC[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O4S/c1-26-10-17(12-3-5-15(19)16(20)8-12)22-27(24,25)13-4-2-11-6-7-21-18(23)14(11)9-13/h2-5,8-9,17,22H,6-7,10H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyMKWYETKEVFVRCD-KRWDZBQOSA-N
MW396.42 g/mol
LogP1.92
Rot. Bonds6

About N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (PubChem CID 99819725) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
PubChem CID99819725
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC NameN-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESCOC[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O4S/c1-26-10-17(12-3-5-15(19)16(20)8-12)22-27(24,25)13-4-2-11-6-7-21-18(23)14(11)9-13/h2-5,8-9,17,22H,6-7,10H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyMKWYETKEVFVRCD-KRWDZBQOSA-N
XLogP1.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (CID 99819725) is N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is COC[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The InChIKey is MKWYETKEVFVRCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-26-10-17(12-3-5-15(19)16(20)8-12)22-27(24,25)13-4-2-11-6-7-21-18(23)14(11)9-13/h2-5,8-9,17,22H,6-7,10H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide has a molecular weight of 396.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-difluorophenyl)-2-methoxyethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 99819725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).