4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide

C26H33N3O4S — CID 59879609

IUPAC4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIInChI=1S/C26H33N3O4S/c1-26(2,3)21-8-12-25(13-9-21)34(31,32)29-22-10-6-20(7-11-22)14-16-28-17-23(30)19-33-24-5-4-15-27-18-24/h4-13,15,18,23,28-30H,14,16-17,19H2,1-3H3/t23-/m0/s1
InChIKeyRNTNBBBCIUIHDA-QHCPKHFHSA-N
MW483.63 g/mol
LogP3.75
Rot. Bonds11

About 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 59879609) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID59879609
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIInChI=1S/C26H33N3O4S/c1-26(2,3)21-8-12-25(13-9-21)34(31,32)29-22-10-6-20(7-11-22)14-16-28-17-23(30)19-33-24-5-4-15-27-18-24/h4-13,15,18,23,28-30H,14,16-17,19H2,1-3H3/t23-/m0/s1
InChIKeyRNTNBBBCIUIHDA-QHCPKHFHSA-N
XLogP3.75
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.75
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-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19385017
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
CID 19385003
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
CID 19384980
4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 10141154
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
1-(3-methylphenoxy)-3-(2-pyridin-3-ylethylamino)propan-2-ol
CID 60908884
N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 162604369
N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide
CID 19384992
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19384987

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide (CID 59879609) is 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is RNTNBBBCIUIHDA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-26(2,3)21-8-12-25(13-9-21)34(31,32)29-22-10-6-20(7-11-22)14-16-28-17-23(30)19-33-24-5-4-15-27-18-24/h4-13,15,18,23,28-30H,14,16-17,19H2,1-3H3/t23-/m0/s1.
What are the key properties of 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 483.63 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59879609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).