3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid

C16H23N3O5S — CID 134429078

IUPAC3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)NCc1nc2ccccc2n1CCCS(=O)(=O)O
InChIInChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)17-11-14-18-12-7-4-5-8-13(12)19(14)9-6-10-25(21,22)23/h4-5,7-8H,6,9-11H2,1-3H3,(H,17,20)(H,21,22,23)
InChIKeySLPHKXZFPFVPTC-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.34
Rot. Bonds6

About 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid

3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 134429078) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
PubChem CID134429078
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)NCc1nc2ccccc2n1CCCS(=O)(=O)O
InChIInChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)17-11-14-18-12-7-4-5-8-13(12)19(14)9-6-10-25(21,22)23/h4-5,7-8H,6,9-11H2,1-3H3,(H,17,20)(H,21,22,23)
InChIKeySLPHKXZFPFVPTC-UHFFFAOYSA-N
XLogP2.34
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006002
N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969570
N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
CID 16968866
2,2-dimethyl-N-[[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]methyl]propanamide
CID 16969528
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969578
N-[(1-butylbenzimidazol-2-yl)methyl]-2-ethylbutanamide
CID 17006351
2,2-dimethyl-N-[[1-(2-phenylethyl)benzimidazol-2-yl]methyl]propanamide
CID 16969497
N-[[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methyl]acetamide
CID 52904872
3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
CID 134560810
N-[[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]methyl]acetamide
CID 17005978

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid (CID 134429078) is 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid is CC(C)(C)OC(=O)NCc1nc2ccccc2n1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid?
The InChIKey is SLPHKXZFPFVPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-16(2,3)24-15(20)17-11-14-18-12-7-4-5-8-13(12)19(14)9-6-10-25(21,22)23/h4-5,7-8H,6,9-11H2,1-3H3,(H,17,20)(H,21,22,23).
What are the key properties of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid?
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 369.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 134429078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).