5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide

C16H12ClN3O3S — CID 991251

IUPAC5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C16H12ClN3O3S/c1-24(22,23)16-18-9-13(17)14(20-16)15(21)19-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,19,21)
InChIKeyFCEVPKDAWILUQM-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.94
Rot. Bonds3

About 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide

5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide (PubChem CID 991251) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide
PubChem CID991251
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C16H12ClN3O3S/c1-24(22,23)16-18-9-13(17)14(20-16)15(21)19-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,19,21)
InChIKeyFCEVPKDAWILUQM-UHFFFAOYSA-N
XLogP2.94
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide (CID 991251) is 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide is CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc3ccccc3c2)n1.
What is the InChIKey of 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide?
The InChIKey is FCEVPKDAWILUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-24(22,23)16-18-9-13(17)14(20-16)15(21)19-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,19,21).
What are the key properties of 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide?
5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide has a molecular weight of 361.81 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfonyl-N-naphthalen-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 991251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).