ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate

C20H27N5O5S — CID 56540930

IUPACethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H27N5O5S/c1-3-30-20(27)17-13-21-24(2)19(17)22-18(26)14-25-11-9-15(10-12-25)23-31(28,29)16-7-5-4-6-8-16/h4-8,13,15,23H,3,9-12,14H2,1-2H3,(H,22,26)
InChIKeyABLLWHLEDPMBCI-UHFFFAOYSA-N
MW449.53 g/mol
LogP0.98
Rot. Bonds8

About ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 56540930) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID56540930
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Nameethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H27N5O5S/c1-3-30-20(27)17-13-21-24(2)19(17)22-18(26)14-25-11-9-15(10-12-25)23-31(28,29)16-7-5-4-6-8-16/h4-8,13,15,23H,3,9-12,14H2,1-2H3,(H,22,26)
InChIKeyABLLWHLEDPMBCI-UHFFFAOYSA-N
XLogP0.98
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-methyl-5-[[2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541036
ethyl 5-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55437084
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
2-[4-(benzenesulfonamido)piperidin-1-yl]-N-butylacetamide
CID 18137011
ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541279
ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541312
ethyl 1-methyl-5-[[2-[3-(pentan-2-ylcarbamoyl)piperidin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56578727
N-[1-(2-methylprop-2-enyl)piperidin-4-yl]benzenesulfonamide
CID 47017423
ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56540961
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 110459593
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate (CID 56540930) is ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is ABLLWHLEDPMBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-3-30-20(27)17-13-21-24(2)19(17)22-18(26)14-25-11-9-15(10-12-25)23-31(28,29)16-7-5-4-6-8-16/h4-8,13,15,23H,3,9-12,14H2,1-2H3,(H,22,26).
What are the key properties of ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-(benzenesulfonamido)piperidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56540930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).