methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate

C21H27N3O5S — CID 20945506

IUPACmethyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-14-18(20(25)24-12-6-5-7-13-24)19(15(2)23(14)3)30(27,28)22-17-10-8-16(9-11-17)21(26)29-4/h8-11,22H,5-7,12-13H2,1-4H3
InChIKeyNWOXJMNMLDRIED-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.86
Rot. Bonds5

About methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate

methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate (PubChem CID 20945506) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
PubChem CID20945506
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Namemethyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-14-18(20(25)24-12-6-5-7-13-24)19(15(2)23(14)3)30(27,28)22-17-10-8-16(9-11-17)21(26)29-4/h8-11,22H,5-7,12-13H2,1-4H3
InChIKeyNWOXJMNMLDRIED-UHFFFAOYSA-N
XLogP2.86
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate with MolForge

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Related Compounds

N-[4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339466
N-[4-[[1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339462
4-(azepane-1-carbonyl)-N-(3,4-dimethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945618
4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945681
N-(3-ethylphenyl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945473
N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945470
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-(3-methylsulfanylphenyl)pyrrole-3-sulfonamide
CID 20945679
N-(4-chlorophenyl)-1,2,5-trimethyl-4-(morpholine-4-carbonyl)pyrrole-3-sulfonamide
CID 20945533
N-(5-chloro-2-methoxyphenyl)-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945354
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945656
N-(2,5-difluorophenyl)-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945274

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate (CID 20945506) is methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)cc1.
What is the InChIKey of methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate?
The InChIKey is NWOXJMNMLDRIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-14-18(20(25)24-12-6-5-7-13-24)19(15(2)23(14)3)30(27,28)22-17-10-8-16(9-11-17)21(26)29-4/h8-11,22H,5-7,12-13H2,1-4H3.
What are the key properties of methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate?
methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate has a molecular weight of 433.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate is sourced from PubChem (CID 20945506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).