6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride

C20H29Cl3N6O8S2 — CID 158975479

IUPAC6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)N1CCC(n2c(=O)cc(Cl)[nH]c2=O)CC1.O=c1cc(Cl)[nH]c(=O)n1C1CCNCC1
InChIInChI=1S/C10H14ClN3O4S.C9H12ClN3O2.CH3ClO2S/c1-19(17,18)13-4-2-7(3-5-13)14-9(15)6-8(11)12-10(14)16;10-7-5-8(14)13(9(15)12-7)6-1-3-11-4-2-6;1-5(2,3)4/h6-7H,2-5H2,1H3,(H,12,16);5-6,11H,1-4H2,(H,12,15);1H3
InChIKeyJOIMCSMLCFXZQO-UHFFFAOYSA-N
MW651.98 g/mol
LogP0.09
Rot. Bonds3

About 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride

6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride (PubChem CID 158975479) has the molecular formula C20H29Cl3N6O8S2 and a molecular weight of 651.98 g/mol. Its IUPAC name is 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride.

Molecular Properties

Compound Name6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride
PubChem CID158975479
Molecular FormulaC20H29Cl3N6O8S2
Molecular Weight651.98 g/mol
Exact Mass650.06
IUPAC Name6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)N1CCC(n2c(=O)cc(Cl)[nH]c2=O)CC1.O=c1cc(Cl)[nH]c(=O)n1C1CCNCC1
InChIInChI=1S/C10H14ClN3O4S.C9H12ClN3O2.CH3ClO2S/c1-19(17,18)13-4-2-7(3-5-13)14-9(15)6-8(11)12-10(14)16;10-7-5-8(14)13(9(15)12-7)6-1-3-11-4-2-6;1-5(2,3)4/h6-7H,2-5H2,1H3,(H,12,16);5-6,11H,1-4H2,(H,12,15);1H3
InChIKeyJOIMCSMLCFXZQO-UHFFFAOYSA-N
XLogP0.09
TPSA193.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.98
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride with MolForge

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Related Compounds

6-Chloro-3-[1-(methylsulfonyl)-4-piperidinyl]-2,4(1h,3h)-pyrimidinedione
CID 117761929
6-(methylamino)-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione
CID 123384501

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride?
The IUPAC name of 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride (CID 158975479) is 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride.
What is the SMILES notation for 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride?
The canonical SMILES for 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride is CS(=O)(=O)Cl.CS(=O)(=O)N1CCC(n2c(=O)cc(Cl)[nH]c2=O)CC1.O=c1cc(Cl)[nH]c(=O)n1C1CCNCC1.
What is the InChIKey of 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride?
The InChIKey is JOIMCSMLCFXZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4S.C9H12ClN3O2.CH3ClO2S/c1-19(17,18)13-4-2-7(3-5-13)14-9(15)6-8(11)12-10(14)16;10-7-5-8(14)13(9(15)12-7)6-1-3-11-4-2-6;1-5(2,3)4/h6-7H,2-5H2,1H3,(H,12,16);5-6,11H,1-4H2,(H,12,15);1H3.
What are the key properties of 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride?
6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride has a molecular weight of 651.98 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-pyrimidine-2,4-dione;6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;methanesulfonyl chloride is sourced from PubChem (CID 158975479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).