1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol

C13H19N3O3S — CID 82007947

IUPAC1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol
SMILESCn1c(CC(C)(O)CN)nc2c(S(C)(=O)=O)cccc21
InChIInChI=1S/C13H19N3O3S/c1-13(17,8-14)7-11-15-12-9(16(11)2)5-4-6-10(12)20(3,18)19/h4-6,17H,7-8,14H2,1-3H3
InChIKeyNGMPNVMTDMDHIP-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.23
Rot. Bonds4

About 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol

1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol (PubChem CID 82007947) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol
PubChem CID82007947
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol
SMILESCn1c(CC(C)(O)CN)nc2c(S(C)(=O)=O)cccc21
InChIInChI=1S/C13H19N3O3S/c1-13(17,8-14)7-11-15-12-9(16(11)2)5-4-6-10(12)20(3,18)19/h4-6,17H,7-8,14H2,1-3H3
InChIKeyNGMPNVMTDMDHIP-UHFFFAOYSA-N
XLogP0.23
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol?
The IUPAC name of 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol (CID 82007947) is 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol.
What is the SMILES notation for 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol?
The canonical SMILES for 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol is Cn1c(CC(C)(O)CN)nc2c(S(C)(=O)=O)cccc21.
What is the InChIKey of 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol?
The InChIKey is NGMPNVMTDMDHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(17,8-14)7-11-15-12-9(16(11)2)5-4-6-10(12)20(3,18)19/h4-6,17H,7-8,14H2,1-3H3.
What are the key properties of 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol?
1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol has a molecular weight of 297.38 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol is sourced from PubChem (CID 82007947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).