[(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate

C22H26BrN3O3S — CID 176615684

IUPAC[(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](CCCn2c(N)nc3ccc(Br)cc32)C2CC2)cc1
InChIInChI=1S/C22H26BrN3O3S/c1-15-4-9-19(10-5-15)30(27,28)29-14-17(16-6-7-16)3-2-12-26-21-13-18(23)8-11-20(21)25-22(26)24/h4-5,8-11,13,16-17H,2-3,6-7,12,14H2,1H3,(H2,24,25)/t17-/m1/s1
InChIKeySWYPJRCAUFVVKJ-QGZVFWFLSA-N
MW492.44 g/mol
LogP4.90
Rot. Bonds9

About [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate

[(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate (PubChem CID 176615684) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate
PubChem CID176615684
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name[(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](CCCn2c(N)nc3ccc(Br)cc32)C2CC2)cc1
InChIInChI=1S/C22H26BrN3O3S/c1-15-4-9-19(10-5-15)30(27,28)29-14-17(16-6-7-16)3-2-12-26-21-13-18(23)8-11-20(21)25-22(26)24/h4-5,8-11,13,16-17H,2-3,6-7,12,14H2,1H3,(H2,24,25)/t17-/m1/s1
InChIKeySWYPJRCAUFVVKJ-QGZVFWFLSA-N
XLogP4.90
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate (CID 176615684) is [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](CCCn2c(N)nc3ccc(Br)cc32)C2CC2)cc1.
What is the InChIKey of [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate?
The InChIKey is SWYPJRCAUFVVKJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-15-4-9-19(10-5-15)30(27,28)29-14-17(16-6-7-16)3-2-12-26-21-13-18(23)8-11-20(21)25-22(26)24/h4-5,8-11,13,16-17H,2-3,6-7,12,14H2,1H3,(H2,24,25)/t17-/m1/s1.
What are the key properties of [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate?
[(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate has a molecular weight of 492.44 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(2-amino-6-bromobenzimidazol-1-yl)-2-cyclopropylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 176615684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).