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

C32H43N5O4S — CID 15523859

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
SMILESCCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIInChI=1S/C32H43N5O4S/c1-2-3-4-5-6-7-21-36-22-23-37(32(36)39)29-14-16-30(17-15-29)42(40,41)35-28-12-10-26(11-13-28)18-20-34-25-31(38)27-9-8-19-33-24-27/h8-17,19,24,31,34-35,38H,2-7,18,20-23,25H2,1H3/t31-/m0/s1
InChIKeySNWNTDPDTKRCGC-HKBQPEDESA-N
MW593.79 g/mol
LogP5.35
Rot. Bonds17

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

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide (PubChem CID 15523859) has the molecular formula C32H43N5O4S and a molecular weight of 593.79 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
PubChem CID15523859
Molecular FormulaC32H43N5O4S
Molecular Weight593.79 g/mol
Exact Mass593.30
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
SMILESCCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIInChI=1S/C32H43N5O4S/c1-2-3-4-5-6-7-21-36-22-23-37(32(36)39)29-14-16-30(17-15-29)42(40,41)35-28-12-10-26(11-13-28)18-20-34-25-31(38)27-9-8-19-33-24-27/h8-17,19,24,31,34-35,38H,2-7,18,20-23,25H2,1H3/t31-/m0/s1
InChIKeySNWNTDPDTKRCGC-HKBQPEDESA-N
XLogP5.35
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
L-764646
CID 10347866
N-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide
CID 44335497
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 N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide (CID 15523859) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide is CCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The InChIKey is SNWNTDPDTKRCGC-HKBQPEDESA-N. The full InChI is InChI=1S/C32H43N5O4S/c1-2-3-4-5-6-7-21-36-22-23-37(32(36)39)29-14-16-30(17-15-29)42(40,41)35-28-12-10-26(11-13-28)18-20-34-25-31(38)27-9-8-19-33-24-27/h8-17,19,24,31,34-35,38H,2-7,18,20-23,25H2,1H3/t31-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide has a molecular weight of 593.79 g/mol, XLogP of 5.35, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 15523859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).