N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide

C22H21Cl2N3O5S — CID 22442417

IUPACN-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCC(n2c(=O)n(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3ccc(Cl)cc32)C1
InChIInChI=1S/C22H21Cl2N3O5S/c1-13(28)25-16-3-2-4-17(12-16)26-20-11-15(24)7-10-19(20)21(29)27(22(26)30)33(31,32)18-8-5-14(23)6-9-18/h5-11,16-17H,2-4,12H2,1H3,(H,25,28)
InChIKeyUMYSVNLXGFUIKP-UHFFFAOYSA-N
MW510.40 g/mol
LogP3.33
Rot. Bonds4

About N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide

N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide (PubChem CID 22442417) has the molecular formula C22H21Cl2N3O5S and a molecular weight of 510.40 g/mol. Its IUPAC name is N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide
PubChem CID22442417
Molecular FormulaC22H21Cl2N3O5S
Molecular Weight510.40 g/mol
Exact Mass509.06
IUPAC NameN-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCC(n2c(=O)n(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3ccc(Cl)cc32)C1
InChIInChI=1S/C22H21Cl2N3O5S/c1-13(28)25-16-3-2-4-17(12-16)26-20-11-15(24)7-10-19(20)21(29)27(22(26)30)33(31,32)18-8-5-14(23)6-9-18/h5-11,16-17H,2-4,12H2,1H3,(H,25,28)
InChIKeyUMYSVNLXGFUIKP-UHFFFAOYSA-N
XLogP3.33
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide?
The IUPAC name of N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide (CID 22442417) is N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide is CC(=O)NC1CCCC(n2c(=O)n(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3ccc(Cl)cc32)C1.
What is the InChIKey of N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide?
The InChIKey is UMYSVNLXGFUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S/c1-13(28)25-16-3-2-4-17(12-16)26-20-11-15(24)7-10-19(20)21(29)27(22(26)30)33(31,32)18-8-5-14(23)6-9-18/h5-11,16-17H,2-4,12H2,1H3,(H,25,28).
What are the key properties of N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide?
N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide has a molecular weight of 510.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 22442417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).