N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide

C22H26N2O3S — CID 20963959

IUPACN-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2cccn2Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H26N2O3S/c1-4-27-21-9-11-22(12-10-21)28(25,26)23-15-20-6-5-13-24(20)16-19-14-17(2)7-8-18(19)3/h5-14,23H,4,15-16H2,1-3H3
InChIKeyMNLCBUMUNYHDPW-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.03
Rot. Bonds8

About N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide

N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide (PubChem CID 20963959) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide
PubChem CID20963959
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2cccn2Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H26N2O3S/c1-4-27-21-9-11-22(12-10-21)28(25,26)23-15-20-6-5-13-24(20)16-19-14-17(2)7-8-18(19)3/h5-14,23H,4,15-16H2,1-3H3
InChIKeyMNLCBUMUNYHDPW-UHFFFAOYSA-N
XLogP4.03
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]naphthalene-2-sulfonamide
CID 20963925
4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000346
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 20963939
N-[4-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylsulfamoyl]phenyl]propanamide
CID 20963940
1-[(2,5-dimethylphenyl)methyl]-N-(4-ethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 7598610
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963896
4-ethoxy-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110324639
3,4-dimethoxy-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000353
4-ethoxy-N-[(4-ethoxy-3-methylphenyl)methyl]benzenesulfonamide
CID 110781958
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963866
N-[(2,5-dimethylphenyl)methyl]benzenesulfonamide;hydrochloride
CID 142645086
N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 53000322

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide (CID 20963959) is N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2cccn2Cc2cc(C)ccc2C)cc1.
What is the InChIKey of N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide?
The InChIKey is MNLCBUMUNYHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-27-21-9-11-22(12-10-21)28(25,26)23-15-20-6-5-13-24(20)16-19-14-17(2)7-8-18(19)3/h5-14,23H,4,15-16H2,1-3H3.
What are the key properties of N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide?
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 20963959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).