methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate

C20H22ClN3O5S — CID 55816049

IUPACmethyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1
InChIInChI=1S/C20H22ClN3O5S/c1-13-3-4-15(20(26)29-2)11-17(13)30(27,28)24-9-7-14(8-10-24)19(25)23-18-6-5-16(21)12-22-18/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,23,25)
InChIKeyHIKXKJWAQFVARP-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.87
Rot. Bonds5

About methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate

methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate (PubChem CID 55816049) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate
PubChem CID55816049
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Namemethyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1
InChIInChI=1S/C20H22ClN3O5S/c1-13-3-4-15(20(26)29-2)11-17(13)30(27,28)24-9-7-14(8-10-24)19(25)23-18-6-5-16(21)12-22-18/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,23,25)
InChIKeyHIKXKJWAQFVARP-UHFFFAOYSA-N
XLogP2.87
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate with MolForge

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Related Compounds

N-(5-chloro-2-pyridinyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1217132
N-(5-chloro-2-pyridinyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 39753818
N-(5-chloro-2-pyridinyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1102150
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316057
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509135
methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate
CID 20597988
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 53074795
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 43036190

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate?
The IUPAC name of methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate (CID 55816049) is methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1.
What is the InChIKey of methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate?
The InChIKey is HIKXKJWAQFVARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-13-3-4-15(20(26)29-2)11-17(13)30(27,28)24-9-7-14(8-10-24)19(25)23-18-6-5-16(21)12-22-18/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,23,25).
What are the key properties of methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate?
methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate has a molecular weight of 451.93 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate is sourced from PubChem (CID 55816049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).