4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide

C30H37N5O4S — CID 10347866

IUPAC4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIInChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
InChIKeyIRCYGJPCVBVIGB-LJAQVGFWSA-N
MW563.72 g/mol
LogP4.28
Rot. Bonds15

About 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide

4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 10347866) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID10347866
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIInChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
InChIKeyIRCYGJPCVBVIGB-LJAQVGFWSA-N
XLogP4.28
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-N-[(1S)-5-({[benzyl(pyridin-3-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513761
4-Amino-N-[(1S)-5-({[benzyl(pyridin-4-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513763
L-770644
CID 9873257
Unii-4R8Y22fmw2
CID 9915238
L-766892
CID 10054165
4-(3-Hexyl-2-oxo-imidazolidin-1-yl)-N-{4-[2-(2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 10099459
N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 44335497
N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-(3-octyl-2-oxo-imidazolidin-1-yl)-benzenesulfonamide
CID 15523859
4-[3-(2,2-Dimethyl-hexyl)-2-oxo-imidazolidin-1-yl]-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 15523860
N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-[2-oxo-3-(3-phenyl-propyl)-imidazolidin-1-yl]-benzenesulfonamide
CID 15523861
N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-4-iodo-benzenesulfonamide
CID 44303192
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2,5-dioxoimidazolidin-1-yl)benzenesulfonamide
CID 44308088

Frequently Asked Questions

What is the IUPAC name of 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 10347866) is 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is CCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O.
What is the InChIKey of 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is IRCYGJPCVBVIGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1.
What are the key properties of 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 563.72 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexyl-2-oxoimidazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10347866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).