4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide

C26H32N2O4S — CID 70451852

IUPAC4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide
SMILESC[C@@H](CCc1ccc(S(N)(=O)=O)cc1)N(C[C@@H](O)c1ccccc1)C[C@@H](O)c1ccccc1
InChIInChI=1S/C26H32N2O4S/c1-20(12-13-21-14-16-24(17-15-21)33(27,31)32)28(18-25(29)22-8-4-2-5-9-22)19-26(30)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,29-30H,12-13,18-19H2,1H3,(H2,27,31,32)/t20-,25+,26+/m0/s1
InChIKeyGNAIMLNXWOHXRA-GKBBYZSKSA-N
MW468.62 g/mol
LogP3.42
Rot. Bonds11

About 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide

4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide (PubChem CID 70451852) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide
PubChem CID70451852
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide
SMILESC[C@@H](CCc1ccc(S(N)(=O)=O)cc1)N(C[C@@H](O)c1ccccc1)C[C@@H](O)c1ccccc1
InChIInChI=1S/C26H32N2O4S/c1-20(12-13-21-14-16-24(17-15-21)33(27,31)32)28(18-25(29)22-8-4-2-5-9-22)19-26(30)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,29-30H,12-13,18-19H2,1H3,(H2,27,31,32)/t20-,25+,26+/m0/s1
InChIKeyGNAIMLNXWOHXRA-GKBBYZSKSA-N
XLogP3.42
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
1-(3-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51131161
4-(1-hydroxypentyl)benzenesulfonamide
CID 139816747
1-(4-methylsulfonylphenyl)-3-phenylpropan-1-ol
CID 114979015
2-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4878395
(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
CID 70469832
2-[(4-methylphenyl)methyl-propan-2-ylamino]-1-phenylethanol
CID 46007541
4-[2-(benzhydrylamino)ethyl]benzenesulfonamide
CID 7998765
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
2-hydroxy-5-[1-hydroxy-2-[4-phenylbutan-2-yl(prop-2-enyl)amino]ethyl]benzamide
CID 5107886
N,N-diethyl-4-phenylbutan-2-amine
CID 567866
4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]butan-2-yl]benzenesulfonamide
CID 70536865

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide (CID 70451852) is 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide is C[C@@H](CCc1ccc(S(N)(=O)=O)cc1)N(C[C@@H](O)c1ccccc1)C[C@@H](O)c1ccccc1.
What is the InChIKey of 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide?
The InChIKey is GNAIMLNXWOHXRA-GKBBYZSKSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-20(12-13-21-14-16-24(17-15-21)33(27,31)32)28(18-25(29)22-8-4-2-5-9-22)19-26(30)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,29-30H,12-13,18-19H2,1H3,(H2,27,31,32)/t20-,25+,26+/m0/s1.
What are the key properties of 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide?
4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide has a molecular weight of 468.62 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]butyl]benzenesulfonamide is sourced from PubChem (CID 70451852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).