N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide

C13H19BrN4O3S — CID 119982580

IUPACN-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCC(CN)N(C)S(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C13H19BrN4O3S/c1-8(7-15)18(4)22(20,21)12-6-11-10(5-9(12)14)16(2)13(19)17(11)3/h5-6,8H,7,15H2,1-4H3
InChIKeyADWFEMVFGMTZQD-UHFFFAOYSA-N
MW391.29 g/mol
LogP0.61
Rot. Bonds4

About N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide

N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 119982580) has the molecular formula C13H19BrN4O3S and a molecular weight of 391.29 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID119982580
Molecular FormulaC13H19BrN4O3S
Molecular Weight391.29 g/mol
Exact Mass390.04
IUPAC NameN-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCC(CN)N(C)S(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C13H19BrN4O3S/c1-8(7-15)18(4)22(20,21)12-6-11-10(5-9(12)14)16(2)13(19)17(11)3/h5-6,8H,7,15H2,1-4H3
InChIKeyADWFEMVFGMTZQD-UHFFFAOYSA-N
XLogP0.61
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide (CID 119982580) is N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide is CC(CN)N(C)S(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is ADWFEMVFGMTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3S/c1-8(7-15)18(4)22(20,21)12-6-11-10(5-9(12)14)16(2)13(19)17(11)3/h5-6,8H,7,15H2,1-4H3.
What are the key properties of N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide?
N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 391.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-6-bromo-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 119982580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).