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

C32H43N5O4S — CID 15523860

IUPAC4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCCCCC(C)(C)CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIInChI=1S/C32H43N5O4S/c1-4-5-17-32(2,3)24-36-20-21-37(31(36)39)28-12-14-29(15-13-28)42(40,41)35-27-10-8-25(9-11-27)16-19-34-23-30(38)26-7-6-18-33-22-26/h6-15,18,22,30,34-35,38H,4-5,16-17,19-21,23-24H2,1-3H3/t30-/m0/s1
InChIKeyJWEKMVPNQIFETE-PMERELPUSA-N
MW593.79 g/mol
LogP5.21
Rot. Bonds15

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

4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 15523860) has the molecular formula C32H43N5O4S and a molecular weight of 593.79 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID15523860
Molecular FormulaC32H43N5O4S
Molecular Weight593.79 g/mol
Exact Mass593.30
IUPAC Name4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCCCCC(C)(C)CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIInChI=1S/C32H43N5O4S/c1-4-5-17-32(2,3)24-36-20-21-37(31(36)39)28-12-14-29(15-13-28)42(40,41)35-27-10-8-25(9-11-27)16-19-34-23-30(38)26-7-6-18-33-22-26/h6-15,18,22,30,34-35,38H,4-5,16-17,19-21,23-24H2,1-3H3/t30-/m0/s1
InChIKeyJWEKMVPNQIFETE-PMERELPUSA-N
XLogP5.21
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 15523860) is 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is CCCCC(C)(C)CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O.
What is the InChIKey of 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is JWEKMVPNQIFETE-PMERELPUSA-N. The full InChI is InChI=1S/C32H43N5O4S/c1-4-5-17-32(2,3)24-36-20-21-37(31(36)39)28-12-14-29(15-13-28)42(40,41)35-27-10-8-25(9-11-27)16-19-34-23-30(38)26-7-6-18-33-22-26/h6-15,18,22,30,34-35,38H,4-5,16-17,19-21,23-24H2,1-3H3/t30-/m0/s1.
What are the key properties of 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 593.79 g/mol, XLogP of 5.21, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylhexyl)-2-oxoimidazolidin-1-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 15523860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).