N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide

C20H28N2O4S — CID 175716954

IUPACN-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide
SMILESCC(C)CNc1ccc(S(=O)(=O)NC[C@H](O)CC(O)c2ccccc2)cc1
InChIInChI=1S/C20H28N2O4S/c1-15(2)13-21-17-8-10-19(11-9-17)27(25,26)22-14-18(23)12-20(24)16-6-4-3-5-7-16/h3-11,15,18,20-24H,12-14H2,1-2H3/t18-,20?/m1/s1
InChIKeyYGLYTEJWTZLEJO-QSVWIEALSA-N
MW392.52 g/mol
LogP2.52
Rot. Bonds10

About N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide

N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide (PubChem CID 175716954) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide
PubChem CID175716954
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide
SMILESCC(C)CNc1ccc(S(=O)(=O)NC[C@H](O)CC(O)c2ccccc2)cc1
InChIInChI=1S/C20H28N2O4S/c1-15(2)13-21-17-8-10-19(11-9-17)27(25,26)22-14-18(23)12-20(24)16-6-4-3-5-7-16/h3-11,15,18,20-24H,12-14H2,1-2H3/t18-,20?/m1/s1
InChIKeyYGLYTEJWTZLEJO-QSVWIEALSA-N
XLogP2.52
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(2-methylpropylamino)benzenesulfonamide
CID 735448
N-(2-hydroxy-2-phenylethyl)-4-phenylbenzenesulfonamide
CID 3731751
4-(ethylamino)-N-(2-methylpropyl)benzenesulfonamide
CID 62149672
4-ethyl-N-[(2S)-2-hydroxy-2-phenylethyl]benzenesulfonamide
CID 6930626
N-methyl-4-(2-methylpropylamino)benzenesulfonamide
CID 43453809
4-amino-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 113431244
4-methyl-N-[4-(2-methylpropylamino)phenyl]benzenesulfonamide
CID 112980396
4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzamide
CID 103834407
4-methyl-1-(4-propylsulfonylanilino)pentan-2-ol
CID 107153331
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
4-butyl-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 3691488
4-[(3-chloro-2-hydroxypropyl)amino]-N-ethylbenzenesulfonamide
CID 168637442

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide?
The IUPAC name of N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide (CID 175716954) is N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide is CC(C)CNc1ccc(S(=O)(=O)NC[C@H](O)CC(O)c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide?
The InChIKey is YGLYTEJWTZLEJO-QSVWIEALSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-15(2)13-21-17-8-10-19(11-9-17)27(25,26)22-14-18(23)12-20(24)16-6-4-3-5-7-16/h3-11,15,18,20-24H,12-14H2,1-2H3/t18-,20?/m1/s1.
What are the key properties of N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide?
N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide has a molecular weight of 392.52 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2,4-dihydroxy-4-phenylbutyl]-4-(2-methylpropylamino)benzenesulfonamide is sourced from PubChem (CID 175716954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).