N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide

C26H29N5O5S — CID 58878837

IUPACN-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCn1cnc2ccc([N+](=O)[O-])cc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H29N5O5S/c1-26(2,13-14-30-18-27-23-12-11-21(31(33)34)16-24(23)30)28-17-25(32)19-7-6-8-20(15-19)29-37(35,36)22-9-4-3-5-10-22/h3-12,15-16,18,25,28-29,32H,13-14,17H2,1-2H3
InChIKeyNPINCHWLIGPXGN-UHFFFAOYSA-N
MW523.62 g/mol
LogP4.24
Rot. Bonds11

About N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide

N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 58878837) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID58878837
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC NameN-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCn1cnc2ccc([N+](=O)[O-])cc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H29N5O5S/c1-26(2,13-14-30-18-27-23-12-11-21(31(33)34)16-24(23)30)28-17-25(32)19-7-6-8-20(15-19)29-37(35,36)22-9-4-3-5-10-22/h3-12,15-16,18,25,28-29,32H,13-14,17H2,1-2H3
InChIKeyNPINCHWLIGPXGN-UHFFFAOYSA-N
XLogP4.24
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide (CID 58878837) is N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide is CC(C)(CCn1cnc2ccc([N+](=O)[O-])cc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is NPINCHWLIGPXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-26(2,13-14-30-18-27-23-12-11-21(31(33)34)16-24(23)30)28-17-25(32)19-7-6-8-20(15-19)29-37(35,36)22-9-4-3-5-10-22/h3-12,15-16,18,25,28-29,32H,13-14,17H2,1-2H3.
What are the key properties of N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide?
N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 523.62 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-hydroxy-2-[[2-methyl-4-(6-nitrobenzimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58878837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).