2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C28H26ClFN4O6S — CID 160914244

IUPAC2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncn(CCC(=O)C(=O)CC(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C28H26ClFN4O6S/c1-16(2)10-25(36)24(35)8-9-34-15-32-22-6-4-17(11-20(22)28(34)37)18-12-23(27(40-3)31-14-18)33-41(38,39)26-7-5-19(30)13-21(26)29/h4-7,11-16,33H,8-10H2,1-3H3
InChIKeySREPVPFMKLFGEY-UHFFFAOYSA-N
MW601.06 g/mol
LogP4.63
Rot. Bonds11

About 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 160914244) has the molecular formula C28H26ClFN4O6S and a molecular weight of 601.06 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID160914244
Molecular FormulaC28H26ClFN4O6S
Molecular Weight601.06 g/mol
Exact Mass600.12
IUPAC Name2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncn(CCC(=O)C(=O)CC(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C28H26ClFN4O6S/c1-16(2)10-25(36)24(35)8-9-34-15-32-22-6-4-17(11-20(22)28(34)37)18-12-23(27(40-3)31-14-18)33-41(38,39)26-7-5-19(30)13-21(26)29/h4-7,11-16,33H,8-10H2,1-3H3
InChIKeySREPVPFMKLFGEY-UHFFFAOYSA-N
XLogP4.63
TPSA137.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.06
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 160914244) is 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncn(CCC(=O)C(=O)CC(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is SREPVPFMKLFGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O6S/c1-16(2)10-25(36)24(35)8-9-34-15-32-22-6-4-17(11-20(22)28(34)37)18-12-23(27(40-3)31-14-18)33-41(38,39)26-7-5-19(30)13-21(26)29/h4-7,11-16,33H,8-10H2,1-3H3.
What are the key properties of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 601.06 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(6-methyl-3,4-dioxoheptyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 160914244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).