ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H30ClN3O4S — CID 20938503

IUPACethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H30ClN3O4S/c1-4-30-22(27)20-15(2)25-16(3)21(20)31(28,29)24-13-17-8-10-26(11-9-17)14-18-6-5-7-19(23)12-18/h5-7,12,17,24-25H,4,8-11,13-14H2,1-3H3
InChIKeyNIDWPAHWOHQJSO-UHFFFAOYSA-N
MW468.02 g/mol
LogP3.65
Rot. Bonds8

About ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938503) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20938503
Molecular FormulaC22H30ClN3O4S
Molecular Weight468.02 g/mol
Exact Mass467.16
IUPAC Nameethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H30ClN3O4S/c1-4-30-22(27)20-15(2)25-16(3)21(20)31(28,29)24-13-17-8-10-26(11-9-17)14-18-6-5-7-19(23)12-18/h5-7,12,17,24-25H,4,8-11,13-14H2,1-3H3
InChIKeyNIDWPAHWOHQJSO-UHFFFAOYSA-N
XLogP3.65
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate
CID 20938516
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 4-[[2-(3-ethylanilino)-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938446
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384
ethyl 2-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 45009339
1-(3-chlorophenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 16888080
ethyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55362199
ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 46774567
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17415647
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
ethyl 4-[(2-chlorophenyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923398

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938503) is ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NIDWPAHWOHQJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S/c1-4-30-22(27)20-15(2)25-16(3)21(20)31(28,29)24-13-17-8-10-26(11-9-17)14-18-6-5-7-19(23)12-18/h5-7,12,17,24-25H,4,8-11,13-14H2,1-3H3.
What are the key properties of ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 468.02 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).