N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C20H25ClN4O4S2 — CID 135517729

IUPACN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1
InChIInChI=1S/C20H25ClN4O4S2/c1-2-6-14-11-18(26)24-20(22-14)30-13-19(27)23-17-12-15(7-8-16(17)21)31(28,29)25-9-4-3-5-10-25/h7-8,11-12H,2-6,9-10,13H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyINDLGBAAORKQJO-UHFFFAOYSA-N
MW485.03 g/mol
LogP3.28
Rot. Bonds8

About N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135517729) has the molecular formula C20H25ClN4O4S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135517729
Molecular FormulaC20H25ClN4O4S2
Molecular Weight485.03 g/mol
Exact Mass484.10
IUPAC NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1
InChIInChI=1S/C20H25ClN4O4S2/c1-2-6-14-11-18(26)24-20(22-14)30-13-19(27)23-17-12-15(7-8-16(17)21)31(28,29)25-9-4-3-5-10-25/h7-8,11-12H,2-6,9-10,13H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyINDLGBAAORKQJO-UHFFFAOYSA-N
XLogP3.28
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135517729) is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1.
What is the InChIKey of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is INDLGBAAORKQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S2/c1-2-6-14-11-18(26)24-20(22-14)30-13-19(27)23-17-12-15(7-8-16(17)21)31(28,29)25-9-4-3-5-10-25/h7-8,11-12H,2-6,9-10,13H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 485.03 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135517729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).