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

C23H30ClN3O5S2 — CID 18880155

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H30ClN3O5S2/c1-5-11-34(31,32)22-25-13-19(24)20(26-22)21(28)27(18-10-12-33(29,30)15-18)14-16-6-8-17(9-7-16)23(2,3)4/h6-9,13,18H,5,10-12,14-15H2,1-4H3
InChIKeyMJNPGQSGVYNMEG-UHFFFAOYSA-N
MW528.10 g/mol
LogP3.44
Rot. Bonds7

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

N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide (PubChem CID 18880155) has the molecular formula C23H30ClN3O5S2 and a molecular weight of 528.10 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide
PubChem CID18880155
Molecular FormulaC23H30ClN3O5S2
Molecular Weight528.10 g/mol
Exact Mass527.13
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C23H30ClN3O5S2/c1-5-11-34(31,32)22-25-13-19(24)20(26-22)21(28)27(18-10-12-33(29,30)15-18)14-16-6-8-17(9-7-16)23(2,3)4/h6-9,13,18H,5,10-12,14-15H2,1-4H3
InChIKeyMJNPGQSGVYNMEG-UHFFFAOYSA-N
XLogP3.44
TPSA114.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.10
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40870863
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
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 40850653
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40871721
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
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide (CID 18880155) is N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide is CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide?
The InChIKey is MJNPGQSGVYNMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S2/c1-5-11-34(31,32)22-25-13-19(24)20(26-22)21(28)27(18-10-12-33(29,30)15-18)14-16-6-8-17(9-7-16)23(2,3)4/h6-9,13,18H,5,10-12,14-15H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide has a molecular weight of 528.10 g/mol, XLogP of 3.44, 7 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-(1,1-dioxothiolan-3-yl)-2-propylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 18880155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).