N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide

C22H26N2O4S — CID 70683214

IUPACN-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide
SMILESCOCCn1cccc1C(OC)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4S/c1-23(29(25,26)20-8-5-4-6-9-20)19-13-11-18(12-14-19)22(28-3)21-10-7-15-24(21)16-17-27-2/h4-15,22H,16-17H2,1-3H3
InChIKeyZLEUDFSHDXQCQF-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.70
Rot. Bonds9

About N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide

N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 70683214) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide
PubChem CID70683214
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide
SMILESCOCCn1cccc1C(OC)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4S/c1-23(29(25,26)20-8-5-4-6-9-20)19-13-11-18(12-14-19)22(28-3)21-10-7-15-24(21)16-17-27-2/h4-15,22H,16-17H2,1-3H3
InChIKeyZLEUDFSHDXQCQF-UHFFFAOYSA-N
XLogP3.70
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide (CID 70683214) is N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide is COCCn1cccc1C(OC)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is ZLEUDFSHDXQCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-23(29(25,26)20-8-5-4-6-9-20)19-13-11-18(12-14-19)22(28-3)21-10-7-15-24(21)16-17-27-2/h4-15,22H,16-17H2,1-3H3.
What are the key properties of N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide?
N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 70683214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).