1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C22H16ClN5O3S — CID 86687516

IUPAC1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc3c(Cl)ncc(C#N)c3c2)cc1
InChIInChI=1S/C22H16ClN5O3S/c1-31-17-4-2-15(3-5-17)13-28(21-8-9-25-14-27-21)32(29,30)18-6-7-19-20(10-18)16(11-24)12-26-22(19)23/h2-10,12,14H,13H2,1H3
InChIKeyHFDLUYLZKTZPOK-UHFFFAOYSA-N
MW465.92 g/mol
LogP3.95
Rot. Bonds6

About 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687516) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687516
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC Name1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc3c(Cl)ncc(C#N)c3c2)cc1
InChIInChI=1S/C22H16ClN5O3S/c1-31-17-4-2-15(3-5-17)13-28(21-8-9-25-14-27-21)32(29,30)18-6-7-19-20(10-18)16(11-24)12-26-22(19)23/h2-10,12,14H,13H2,1H3
InChIKeyHFDLUYLZKTZPOK-UHFFFAOYSA-N
XLogP3.95
TPSA109.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 123978727
3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 175946783
5-chloro-6-fluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
CID 146421712
6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbonitrile
CID 115142987
N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-7-sulfonamide
CID 137036887
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-yl-1H-quinoline-6-sulfonamide
CID 175839914
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
4-chloro-N-[(4-chlorophenyl)methyl]-3-cyano-N-methylbenzenesulfonamide
CID 55907073
4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 86687515
3-chloro-N-[(3-cyano-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 19844895

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687516) is 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc3c(Cl)ncc(C#N)c3c2)cc1.
What is the InChIKey of 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is HFDLUYLZKTZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c1-31-17-4-2-15(3-5-17)13-28(21-8-9-25-14-27-21)32(29,30)18-6-7-19-20(10-18)16(11-24)12-26-22(19)23/h2-10,12,14H,13H2,1H3.
What are the key properties of 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 465.92 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).