3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide

C27H42N4O3S — CID 71568775

IUPAC3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide
SMILESCN(C)c1ccnc(N[C@@H]2CCCC[C@H]2NS(=O)(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C27H42N4O3S/c1-26(2,3)18-15-20(27(4,5)6)25(32)23(16-18)35(33,34)30-22-12-10-9-11-21(22)29-24-17-19(31(7)8)13-14-28-24/h13-17,21-22,30,32H,9-12H2,1-8H3,(H,28,29)/t21-,22-/m1/s1
InChIKeyGBPXMLDKVPZJHL-FGZHOGPDSA-N
MW502.73 g/mol
LogP5.15
Rot. Bonds6

About 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide

3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide (PubChem CID 71568775) has the molecular formula C27H42N4O3S and a molecular weight of 502.73 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide
PubChem CID71568775
Molecular FormulaC27H42N4O3S
Molecular Weight502.73 g/mol
Exact Mass502.30
IUPAC Name3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide
SMILESCN(C)c1ccnc(N[C@@H]2CCCC[C@H]2NS(=O)(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C27H42N4O3S/c1-26(2,3)18-15-20(27(4,5)6)25(32)23(16-18)35(33,34)30-22-12-10-9-11-21(22)29-24-17-19(31(7)8)13-14-28-24/h13-17,21-22,30,32H,9-12H2,1-8H3,(H,28,29)/t21-,22-/m1/s1
InChIKeyGBPXMLDKVPZJHL-FGZHOGPDSA-N
XLogP5.15
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide with MolForge

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Related Compounds

4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
CID 58199635
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
CID 58199640
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide
CID 58199651
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
CID 58199656
5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide
CID 58603475
5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide
CID 58603735
2-hydroxy-N-methyl-5-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]benzenesulfonamide
CID 169108742
2-(Methylaminosulfanyl)-4-[2-[4-(trifluoromethyl)anilino]-3-pyridinyl]phenol
CID 169108823
4-(13,13-Dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol
CID 11639860
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
CID 58199542
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
CID 58199663
5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
CID 58199674

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide (CID 71568775) is 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide is CN(C)c1ccnc(N[C@@H]2CCCC[C@H]2NS(=O)(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide?
The InChIKey is GBPXMLDKVPZJHL-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H42N4O3S/c1-26(2,3)18-15-20(27(4,5)6)25(32)23(16-18)35(33,34)30-22-12-10-9-11-21(22)29-24-17-19(31(7)8)13-14-28-24/h13-17,21-22,30,32H,9-12H2,1-8H3,(H,28,29)/t21-,22-/m1/s1.
What are the key properties of 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide?
3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide has a molecular weight of 502.73 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[(1R,2R)-2-[[4-(dimethylamino)-2-pyridinyl]amino]cyclohexyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 71568775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).