4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide

C28H31N3O3S — CID 67761316

IUPAC4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide
SMILESCCN(Cc1ccccc1)Cc1ccc(-c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2OC)[nH]1
InChIInChI=1S/C28H31N3O3S/c1-4-31(20-22-11-7-5-8-12-22)21-23-15-18-27(29-23)26-17-16-25(19-28(26)34-3)35(32,33)30(2)24-13-9-6-10-14-24/h5-19,29H,4,20-21H2,1-3H3
InChIKeyOEDDDHHDEGAGNP-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.54
Rot. Bonds10

About 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide

4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 67761316) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide
PubChem CID67761316
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide
SMILESCCN(Cc1ccccc1)Cc1ccc(-c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2OC)[nH]1
InChIInChI=1S/C28H31N3O3S/c1-4-31(20-22-11-7-5-8-12-22)21-23-15-18-27(29-23)26-17-16-25(19-28(26)34-3)35(32,33)30(2)24-13-9-6-10-14-24/h5-19,29H,4,20-21H2,1-3H3
InChIKeyOEDDDHHDEGAGNP-UHFFFAOYSA-N
XLogP5.54
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide (CID 67761316) is 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide is CCN(Cc1ccccc1)Cc1ccc(-c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2OC)[nH]1.
What is the InChIKey of 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is OEDDDHHDEGAGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-4-31(20-22-11-7-5-8-12-22)21-23-15-18-27(29-23)26-17-16-25(19-28(26)34-3)35(32,33)30(2)24-13-9-6-10-14-24/h5-19,29H,4,20-21H2,1-3H3.
What are the key properties of 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide?
4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 67761316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).