6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione

C17H13Cl2N3O4S — CID 154862834

IUPAC6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCc4c(Cl)cc(Cl)cc4C3)ccc2[nH]1
InChIInChI=1S/C17H13Cl2N3O4S/c18-10-5-9-8-22(4-3-12(9)14(19)6-10)27(25,26)11-1-2-15-13(7-11)16(23)21-17(24)20-15/h1-2,5-7H,3-4,8H2,(H2,20,21,23,24)
InChIKeySRPNDYDTXKPGBN-UHFFFAOYSA-N
MW426.28 g/mol
LogP2.27
Rot. Bonds2

About 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione

6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione (PubChem CID 154862834) has the molecular formula C17H13Cl2N3O4S and a molecular weight of 426.28 g/mol. Its IUPAC name is 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione
PubChem CID154862834
Molecular FormulaC17H13Cl2N3O4S
Molecular Weight426.28 g/mol
Exact Mass425.00
IUPAC Name6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCc4c(Cl)cc(Cl)cc4C3)ccc2[nH]1
InChIInChI=1S/C17H13Cl2N3O4S/c18-10-5-9-8-22(4-3-12(9)14(19)6-10)27(25,26)11-1-2-15-13(7-11)16(23)21-17(24)20-15/h1-2,5-7H,3-4,8H2,(H2,20,21,23,24)
InChIKeySRPNDYDTXKPGBN-UHFFFAOYSA-N
XLogP2.27
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

6-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 55627740
6-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 119987604
6-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 55559273
6-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 55559177
6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
CID 154861779
6-(2-methylpiperazin-1-yl)sulfonyl-1H-quinazoline-2,4-dione
CID 119969859
6-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 129325738
3-ethyl-7-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999604
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 78858136
6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 124964528
6-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 51589278
5-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 110714206

Frequently Asked Questions

What is the IUPAC name of 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione (CID 154862834) is 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCc4c(Cl)cc(Cl)cc4C3)ccc2[nH]1.
What is the InChIKey of 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The InChIKey is SRPNDYDTXKPGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4S/c18-10-5-9-8-22(4-3-12(9)14(19)6-10)27(25,26)11-1-2-15-13(7-11)16(23)21-17(24)20-15/h1-2,5-7H,3-4,8H2,(H2,20,21,23,24).
What are the key properties of 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione?
6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione has a molecular weight of 426.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 154862834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).