N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide

C18H21ClN4O5S — CID 42655209

IUPACN-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C18H21ClN4O5S/c1-11-15(17(25)22-18(26)21-11)29(27,28)23-7-3-5-13(10-23)16(24)20-9-12-4-2-6-14(19)8-12/h2,4,6,8,13H,3,5,7,9-10H2,1H3,(H,20,24)(H2,21,22,25,26)
InChIKeyXSIMLUWDDSNLQH-UHFFFAOYSA-N
MW440.91 g/mol
LogP0.74
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide

N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 42655209) has the molecular formula C18H21ClN4O5S and a molecular weight of 440.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID42655209
Molecular FormulaC18H21ClN4O5S
Molecular Weight440.91 g/mol
Exact Mass440.09
IUPAC NameN-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C18H21ClN4O5S/c1-11-15(17(25)22-18(26)21-11)29(27,28)23-7-3-5-13(10-23)16(24)20-9-12-4-2-6-14(19)8-12/h2,4,6,8,13H,3,5,7,9-10H2,1H3,(H,20,24)(H2,21,22,25,26)
InChIKeyXSIMLUWDDSNLQH-UHFFFAOYSA-N
XLogP0.74
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 3245157
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 42653754
1-(2,5-dichlorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 133159708
(3S)-N-(3,5-dichlorophenyl)-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 39035664
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 110335780
(3R)-N-(2-methoxyethyl)-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 39034326
(3R)-N-(3-bromophenyl)-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 39033321
5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 42655923
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
1-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 133254889
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 22430686
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxylic acid
CID 4290756

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (CID 42655209) is N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccc(Cl)c2)C1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is XSIMLUWDDSNLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5S/c1-11-15(17(25)22-18(26)21-11)29(27,28)23-7-3-5-13(10-23)16(24)20-9-12-4-2-6-14(19)8-12/h2,4,6,8,13H,3,5,7,9-10H2,1H3,(H,20,24)(H2,21,22,25,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 42655209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).