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

C19H23ClN4O5S — CID 3242505

IUPACN-[2-(4-chlorophenyl)ethyl]-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)NCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H23ClN4O5S/c1-12-16(18(26)23-19(27)22-12)30(28,29)24-10-2-3-14(11-24)17(25)21-9-8-13-4-6-15(20)7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,21,25)(H2,22,23,26,27)
InChIKeyFRNPVIGDSXNYNU-UHFFFAOYSA-N
MW454.94 g/mol
LogP0.78
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 3242505) has the molecular formula C19H23ClN4O5S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID3242505
Molecular FormulaC19H23ClN4O5S
Molecular Weight454.94 g/mol
Exact Mass454.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-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)NCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H23ClN4O5S/c1-12-16(18(26)23-19(27)22-12)30(28,29)24-10-2-3-14(11-24)17(25)21-9-8-13-4-6-15(20)7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,21,25)(H2,22,23,26,27)
InChIKeyFRNPVIGDSXNYNU-UHFFFAOYSA-N
XLogP0.78
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3245010
(4-Benzylpiperidin-1-yl){1-[(2,4-dihydroxy-6-methylpyrimidin-5-yl)sulfonyl]piperidin-3-yl}methanone
CID 6324564
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 6621557
1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 3245157
1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 9551110
1-[(2,4-dihydroxy-6-methylpyrimidin-5-yl)sulfonyl]-N-(4-fluorobenzyl)piperidine-3-carboxamide
CID 42654319
N-(2-chlorobenzyl)-1-[(2,4-dihydroxy-6-methylpyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 9551111
N-[(4-Chlorophenyl)methyl]-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-YL)piperidine-3-carboxamide
CID 53107436
5-({4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}sulfonyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 22427201
(3R)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 39035431
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 39035436
(3R)-N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 40421004

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (CID 3242505) is N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-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)NCCc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is FRNPVIGDSXNYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5S/c1-12-16(18(26)23-19(27)22-12)30(28,29)24-10-2-3-14(11-24)17(25)21-9-8-13-4-6-15(20)7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,21,25)(H2,22,23,26,27).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 3242505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).