3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide

C21H24N2O4S — CID 53000353

IUPAC3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccn2Cc2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-16-6-8-17(9-7-16)15-23-12-4-5-18(23)14-22-28(24,25)19-10-11-20(26-2)21(13-19)27-3/h4-13,22H,14-15H2,1-3H3
InChIKeyDJTNIUIPJXZVKL-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.34
Rot. Bonds8

About 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide

3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide (PubChem CID 53000353) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
PubChem CID53000353
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccn2Cc2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-16-6-8-17(9-7-16)15-23-12-4-5-18(23)14-22-28(24,25)19-10-11-20(26-2)21(13-19)27-3/h4-13,22H,14-15H2,1-3H3
InChIKeyDJTNIUIPJXZVKL-UHFFFAOYSA-N
XLogP3.34
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000346
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963896
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]methanesulfonamide
CID 53000340
3-chloro-N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-fluorobenzenesulfonamide
CID 20963907
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963866
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992289
3-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 53288902
3,5-dimethyl-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1,2-oxazole-4-sulfonamide
CID 53000362
N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide
CID 53000302
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
3,4-dimethoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665317
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9191426

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide (CID 53000353) is 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cccn2Cc2ccc(C)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide?
The InChIKey is DJTNIUIPJXZVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16-6-8-17(9-7-16)15-23-12-4-5-18(23)14-22-28(24,25)19-10-11-20(26-2)21(13-19)27-3/h4-13,22H,14-15H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide?
3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 53000353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).