5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide

C11H14ClN3O5S2 — CID 40850020

IUPAC5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
SMILESCCS(=O)(=O)c1ncc(Cl)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H14ClN3O5S2/c1-2-22(19,20)11-13-5-8(12)9(15-11)10(16)14-7-3-4-21(17,18)6-7/h5,7H,2-4,6H2,1H3,(H,14,16)/t7-/m1/s1
InChIKeyMHCUQXVKFLYWCK-SSDOTTSWSA-N
MW367.84 g/mol
LogP-0.16
Rot. Bonds4

About 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide (PubChem CID 40850020) has the molecular formula C11H14ClN3O5S2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
PubChem CID40850020
Molecular FormulaC11H14ClN3O5S2
Molecular Weight367.84 g/mol
Exact Mass367.01
IUPAC Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
SMILESCCS(=O)(=O)c1ncc(Cl)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H14ClN3O5S2/c1-2-22(19,20)11-13-5-8(12)9(15-11)10(16)14-7-3-4-21(17,18)6-7/h5,7H,2-4,6H2,1H3,(H,14,16)/t7-/m1/s1
InChIKeyMHCUQXVKFLYWCK-SSDOTTSWSA-N
XLogP-0.16
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119884
5-chloro-2-ethylsulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
CID 19245749
3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-6-prop-2-enoxypyridine-2-carboxamide
CID 94824234
5-chloro-N-(2,3-dichlorophenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 6457019
5-chloro-2-ethylsulfonyl-N-pyridin-2-ylpyrimidine-4-carboxamide
CID 19245788
5-chloro-2-ethylsulfonyl-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 2988172
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide
CID 18880155
N-(1,1-dioxothiolan-3-yl)-5-fluoro-3-methylpyridine-2-carboxamide
CID 146074745
5-chloro-2-ethylsulfonyl-N-(6-methyl-2-pyridinyl)pyrimidine-4-carboxamide
CID 19245791
5-amino-N-(1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide
CID 110484766
5-chloro-N-cyclopropyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47460243
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
CID 45147682

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide (CID 40850020) is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide is CCS(=O)(=O)c1ncc(Cl)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide?
The InChIKey is MHCUQXVKFLYWCK-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14ClN3O5S2/c1-2-22(19,20)11-13-5-8(12)9(15-11)10(16)14-7-3-4-21(17,18)6-7/h5,7H,2-4,6H2,1H3,(H,14,16)/t7-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide?
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide has a molecular weight of 367.84 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 40850020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).