N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide

C25H30N2O3S — CID 123646049

IUPACN-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide
SMILESCC(C)CN(C[C@H](O)CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C25H30N2O3S/c1-20(2)18-27(19-24(28)11-8-21-6-4-3-5-7-21)31(29,30)25-12-9-22(10-13-25)23-14-16-26-17-15-23/h3-7,9-10,12-17,20,24,28H,8,11,18-19H2,1-2H3/t24-/m1/s1
InChIKeyBRVVLTPGYWBWNB-XMMPIXPASA-N
MW438.59 g/mol
LogP4.39
Rot. Bonds10

About N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide

N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide (PubChem CID 123646049) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide
PubChem CID123646049
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC NameN-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide
SMILESCC(C)CN(C[C@H](O)CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C25H30N2O3S/c1-20(2)18-27(19-24(28)11-8-21-6-4-3-5-7-21)31(29,30)25-12-9-22(10-13-25)23-14-16-26-17-15-23/h3-7,9-10,12-17,20,24,28H,8,11,18-19H2,1-2H3/t24-/m1/s1
InChIKeyBRVVLTPGYWBWNB-XMMPIXPASA-N
XLogP4.39
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 71231578
3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827
3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
CID 90760193
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide
CID 57268999
[(2S,3S)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 87350637
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
CID 157022700
2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide
CID 163749318
6-methyl-1-pyridin-4-ylheptan-3-ol
CID 105085467
4-ethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 19682262
N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzenesulfonamide
CID 162407437

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide (CID 123646049) is N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide is CC(C)CN(C[C@H](O)CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide?
The InChIKey is BRVVLTPGYWBWNB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-20(2)18-27(19-24(28)11-8-21-6-4-3-5-7-21)31(29,30)25-12-9-22(10-13-25)23-14-16-26-17-15-23/h3-7,9-10,12-17,20,24,28H,8,11,18-19H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide?
N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide has a molecular weight of 438.59 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide is sourced from PubChem (CID 123646049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).