N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide

C20H25N3O5S — CID 20945470

IUPACN-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
SMILESCc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)n1C
InChIInChI=1S/C20H25N3O5S/c1-13-18(20(24)23-9-5-4-6-10-23)19(14(2)22(13)3)29(25,26)21-15-7-8-16-17(11-15)28-12-27-16/h7-8,11,21H,4-6,9-10,12H2,1-3H3
InChIKeyXAOBDTRJTHBSLU-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.80
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide

N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide (PubChem CID 20945470) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
PubChem CID20945470
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
SMILESCc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)n1C
InChIInChI=1S/C20H25N3O5S/c1-13-18(20(24)23-9-5-4-6-10-23)19(14(2)22(13)3)29(25,26)21-15-7-8-16-17(11-15)28-12-27-16/h7-8,11,21H,4-6,9-10,12H2,1-3H3
InChIKeyXAOBDTRJTHBSLU-UHFFFAOYSA-N
XLogP2.80
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945681
N-[4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339466
4-(azepane-1-carbonyl)-N-(3,4-dimethoxyphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945618
N-[4-[[1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]phenyl]acetamide
CID 46339462
methyl 4-[[1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
CID 20945506
N-(3-ethylphenyl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945473
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
4-(azepane-1-carbonyl)-N-(4-bromo-2-fluorophenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945656
N-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,5-trimethyl-4-(morpholine-4-carbonyl)pyrrole-3-sulfonamide
CID 20945528
N-(2,5-difluorophenyl)-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945274
N-(2,6-dimethylphenyl)-1,2,5-trimethyl-4-(morpholine-4-carbonyl)pyrrole-3-sulfonamide
CID 20945545

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide (CID 20945470) is N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide is Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)n1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
The InChIKey is XAOBDTRJTHBSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13-18(20(24)23-9-5-4-6-10-23)19(14(2)22(13)3)29(25,26)21-15-7-8-16-17(11-15)28-12-27-16/h7-8,11,21H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide?
N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide has a molecular weight of 419.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1,2,5-trimethyl-4-(piperidine-1-carbonyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 20945470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).