N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide

C28H32N4O3S — CID 68940539

IUPACN-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCn1cnc(-c2ccccc2)c1)NC(C)(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H32N4O3S/c1-27(2,17-18-32-20-26(29-21-32)22-11-6-4-7-12-22)31-28(3,33)23-13-10-14-24(19-23)30-36(34,35)25-15-8-5-9-16-25/h4-16,19-21,30-31,33H,17-18H2,1-3H3
InChIKeyLHOGXNOEDDXQQD-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.97
Rot. Bonds10

About N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide

N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 68940539) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID68940539
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC NameN-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCn1cnc(-c2ccccc2)c1)NC(C)(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H32N4O3S/c1-27(2,17-18-32-20-26(29-21-32)22-11-6-4-7-12-22)31-28(3,33)23-13-10-14-24(19-23)30-36(34,35)25-15-8-5-9-16-25/h4-16,19-21,30-31,33H,17-18H2,1-3H3
InChIKeyLHOGXNOEDDXQQD-UHFFFAOYSA-N
XLogP4.97
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide (CID 68940539) is N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide is CC(C)(CCn1cnc(-c2ccccc2)c1)NC(C)(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is LHOGXNOEDDXQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-27(2,17-18-32-20-26(29-21-32)22-11-6-4-7-12-22)31-28(3,33)23-13-10-14-24(19-23)30-36(34,35)25-15-8-5-9-16-25/h4-16,19-21,30-31,33H,17-18H2,1-3H3.
What are the key properties of N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 504.66 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68940539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).