N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide

C24H30N2O4S — CID 10173622

IUPACN-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide
SMILESCCCC(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC
InChIInChI=1S/C24H30N2O4S/c1-4-16-24(27,23-11-8-17-26(23)18-19-30-3)20-12-14-21(15-13-20)25(2)31(28,29)22-9-6-5-7-10-22/h5-15,17,27H,4,16,18-19H2,1-3H3
InChIKeyBGMYTBSSMPGCDX-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.00
Rot. Bonds10

About N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide

N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 10173622) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide
PubChem CID10173622
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameN-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide
SMILESCCCC(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC
InChIInChI=1S/C24H30N2O4S/c1-4-16-24(27,23-11-8-17-26(23)18-19-30-3)20-12-14-21(15-13-20)25(2)31(28,29)22-9-6-5-7-10-22/h5-15,17,27H,4,16,18-19H2,1-3H3
InChIKeyBGMYTBSSMPGCDX-UHFFFAOYSA-N
XLogP4.00
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide (CID 10173622) is N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide is CCCC(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC.
What is the InChIKey of N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is BGMYTBSSMPGCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-4-16-24(27,23-11-8-17-26(23)18-19-30-3)20-12-14-21(15-13-20)25(2)31(28,29)22-9-6-5-7-10-22/h5-15,17,27H,4,16,18-19H2,1-3H3.
What are the key properties of N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide?
N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 442.58 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-hydroxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]butyl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 10173622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).