N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide

C26H31N5O3S — CID 11533309

IUPACN-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCn1cnc2cc(N)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H31N5O3S/c1-26(2,13-14-31-18-28-23-16-20(27)11-12-24(23)31)29-17-25(32)19-7-6-8-21(15-19)30-35(33,34)22-9-4-3-5-10-22/h3-12,15-16,18,25,29-30,32H,13-14,17,27H2,1-2H3/t25-/m0/s1
InChIKeyLMWJQVTYANHCIM-VWLOTQADSA-N
MW493.63 g/mol
LogP3.91
Rot. Bonds10

About N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide

N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide (PubChem CID 11533309) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
PubChem CID11533309
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCn1cnc2cc(N)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H31N5O3S/c1-26(2,13-14-31-18-28-23-16-20(27)11-12-24(23)31)29-17-25(32)19-7-6-8-21(15-19)30-35(33,34)22-9-4-3-5-10-22/h3-12,15-16,18,25,29-30,32H,13-14,17,27H2,1-2H3/t25-/m0/s1
InChIKeyLMWJQVTYANHCIM-VWLOTQADSA-N
XLogP3.91
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate
CID 69125966
3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazole-5-carboxylic acid
CID 58878834
(2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate
CID 87746721
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid
CID 69127876
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
CID 69128559
N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
CID 58878837
[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
CID 69124217
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate
CID 69125221
[3-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] formate
CID 91339235
3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid
CID 58878845
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 69125337
ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 69231349

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide (CID 11533309) is N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide is CC(C)(CCn1cnc2cc(N)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide?
The InChIKey is LMWJQVTYANHCIM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-26(2,13-14-31-18-28-23-16-20(27)11-12-24(23)31)29-17-25(32)19-7-6-8-21(15-19)30-35(33,34)22-9-4-3-5-10-22/h3-12,15-16,18,25,29-30,32H,13-14,17,27H2,1-2H3/t25-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide?
N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 3.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11533309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).