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

C21H26ClN3O5S2 — CID 27316479

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26ClN3O5S2/c1-21(2,3)15-7-5-14(6-8-15)12-25(16-9-10-32(29,30)13-16)19(26)18-17(22)11-23-20(24-18)31(4,27)28/h5-8,11,16H,9-10,12-13H2,1-4H3/t16-/m0/s1
InChIKeySJSJZYWWHWDZIV-INIZCTEOSA-N
MW500.04 g/mol
LogP2.66
Rot. Bonds5

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

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide (PubChem CID 27316479) has the molecular formula C21H26ClN3O5S2 and a molecular weight of 500.04 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
PubChem CID27316479
Molecular FormulaC21H26ClN3O5S2
Molecular Weight500.04 g/mol
Exact Mass499.10
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCC(C)(C)c1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26ClN3O5S2/c1-21(2,3)15-7-5-14(6-8-15)12-25(16-9-10-32(29,30)13-16)19(26)18-17(22)11-23-20(24-18)31(4,27)28/h5-8,11,16H,9-10,12-13H2,1-4H3/t16-/m0/s1
InChIKeySJSJZYWWHWDZIV-INIZCTEOSA-N
XLogP2.66
TPSA114.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 52.66
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-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 27317101
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide
CID 18880155
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40870863
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
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
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40871721

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide (CID 27316479) is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide is CC(C)(C)c1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide?
The InChIKey is SJSJZYWWHWDZIV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN3O5S2/c1-21(2,3)15-7-5-14(6-8-15)12-25(16-9-10-32(29,30)13-16)19(26)18-17(22)11-23-20(24-18)31(4,27)28/h5-8,11,16H,9-10,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide has a molecular weight of 500.04 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 27316479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).