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

C22H16ClN5O3S — CID 123978727

IUPAC1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILES[C-]#[N+]c1cnc(Cl)c2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)c3ccncn3)cc12
InChIInChI=1S/C22H16ClN5O3S/c1-24-20-12-26-22(23)18-8-7-17(11-19(18)20)32(29,30)28(21-9-10-25-14-27-21)13-15-3-5-16(31-2)6-4-15/h3-12,14H,13H2,2H3
InChIKeyDPRSRVAEQUOLEM-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.63
Rot. Bonds6

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

1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 123978727) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID123978727
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC Name1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILES[C-]#[N+]c1cnc(Cl)c2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)c3ccncn3)cc12
InChIInChI=1S/C22H16ClN5O3S/c1-24-20-12-26-22(23)18-8-7-17(11-19(18)20)32(29,30)28(21-9-10-25-14-27-21)13-15-3-5-16(31-2)6-4-15/h3-12,14H,13H2,2H3
InChIKeyDPRSRVAEQUOLEM-UHFFFAOYSA-N
XLogP4.63
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-cyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 86687516
5-chloro-2,4-difluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 134598765
5-chloro-6-fluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]pyridine-3-sulfonamide
CID 146421712
N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-7-sulfonamide
CID 137036887
N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-yl-1H-quinoline-6-sulfonamide
CID 175839914
3-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]-N-methyl-1,6-naphthyridin-7-amine
CID 164934740
6-amino-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 62158613
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
4-methoxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110715752
5-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)pyridine-3-sulfonamide
CID 170567025
4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 162671390
6-chloro-N-[(4-ethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 31391306

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 123978727) is 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is [C-]#[N+]c1cnc(Cl)c2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)c3ccncn3)cc12.
What is the InChIKey of 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is DPRSRVAEQUOLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c1-24-20-12-26-22(23)18-8-7-17(11-19(18)20)32(29,30)28(21-9-10-25-14-27-21)13-15-3-5-16(31-2)6-4-15/h3-12,14H,13H2,2H3.
What are the key properties of 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 465.92 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyano-N-[(4-methoxyphenyl)methyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 123978727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).