N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide

C17H18ClN3O5S2 — CID 27317101

IUPACN-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18ClN3O5S2/c1-27(23,24)17-19-9-14(18)15(20-17)16(22)21(10-12-5-3-2-4-6-12)13-7-8-28(25,26)11-13/h2-6,9,13H,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyBTWSZTVPJLFHEH-ZDUSSCGKSA-N
MW443.93 g/mol
LogP1.36
Rot. Bonds5

About N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide

N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide (PubChem CID 27317101) has the molecular formula C17H18ClN3O5S2 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
PubChem CID27317101
Molecular FormulaC17H18ClN3O5S2
Molecular Weight443.93 g/mol
Exact Mass443.04
IUPAC NameN-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18ClN3O5S2/c1-27(23,24)17-19-9-14(18)15(20-17)16(22)21(10-12-5-3-2-4-6-12)13-7-8-28(25,26)11-13/h2-6,9,13H,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyBTWSZTVPJLFHEH-ZDUSSCGKSA-N
XLogP1.36
TPSA114.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 41201781
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 27316479
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide
CID 18880155
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119450
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40871793
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776182
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 40850653
2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 2979749

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide (CID 27317101) is N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide is CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide?
The InChIKey is BTWSZTVPJLFHEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClN3O5S2/c1-27(23,24)17-19-9-14(18)15(20-17)16(22)21(10-12-5-3-2-4-6-12)13-7-8-28(25,26)11-13/h2-6,9,13H,7-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide?
N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide has a molecular weight of 443.93 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 27317101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).