1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid

C23H28N4O5S — CID 11691356

IUPAC1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid
SMILESCC(C)(CCn1cnc(C(=O)O)c1)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H28N4O5S/c1-23(2,11-12-27-15-20(22(29)30)24-16-27)25-14-21(28)17-7-6-8-18(13-17)26-33(31,32)19-9-4-3-5-10-19/h3-10,13,15-16,21,25-26,28H,11-12,14H2,1-2H3,(H,29,30)
InChIKeyWVMZHRQHJDCSHQ-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.87
Rot. Bonds11

About 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid

1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid (PubChem CID 11691356) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid
PubChem CID11691356
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid
SMILESCC(C)(CCn1cnc(C(=O)O)c1)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H28N4O5S/c1-23(2,11-12-27-15-20(22(29)30)24-16-27)25-14-21(28)17-7-6-8-18(13-17)26-33(31,32)19-9-4-3-5-10-19/h3-10,13,15-16,21,25-26,28H,11-12,14H2,1-2H3,(H,29,30)
InChIKeyWVMZHRQHJDCSHQ-UHFFFAOYSA-N
XLogP2.87
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid (CID 11691356) is 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid is CC(C)(CCn1cnc(C(=O)O)c1)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid?
The InChIKey is WVMZHRQHJDCSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-23(2,11-12-27-15-20(22(29)30)24-16-27)25-14-21(28)17-7-6-8-18(13-17)26-33(31,32)19-9-4-3-5-10-19/h3-10,13,15-16,21,25-26,28H,11-12,14H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid?
1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid has a molecular weight of 472.57 g/mol, XLogP of 2.87, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 11691356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).