N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide

C23H25ClN2O6S — CID 91026944

IUPACN-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc([C@H](CO)N[C@H](CO)Cc2ccc(O)c(Cl)c2)ccc1O)c1ccccc1
InChIInChI=1S/C23H25ClN2O6S/c24-19-11-15(6-8-22(19)29)10-17(13-27)25-21(14-28)16-7-9-23(30)20(12-16)26-33(31,32)18-4-2-1-3-5-18/h1-9,11-12,17,21,25-30H,10,13-14H2/t17-,21-/m0/s1
InChIKeyXNLWCVXAAQMTQN-UWJYYQICSA-N
MW492.98 g/mol
LogP2.78
Rot. Bonds10

About N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide

N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide (PubChem CID 91026944) has the molecular formula C23H25ClN2O6S and a molecular weight of 492.98 g/mol. Its IUPAC name is N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide
PubChem CID91026944
Molecular FormulaC23H25ClN2O6S
Molecular Weight492.98 g/mol
Exact Mass492.11
IUPAC NameN-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc([C@H](CO)N[C@H](CO)Cc2ccc(O)c(Cl)c2)ccc1O)c1ccccc1
InChIInChI=1S/C23H25ClN2O6S/c24-19-11-15(6-8-22(19)29)10-17(13-27)25-21(14-28)16-7-9-23(30)20(12-16)26-33(31,32)18-4-2-1-3-5-18/h1-9,11-12,17,21,25-30H,10,13-14H2/t17-,21-/m0/s1
InChIKeyXNLWCVXAAQMTQN-UWJYYQICSA-N
XLogP2.78
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide
CID 70034937
N-(5-chloro-4-fluoro-2-hydroxyphenyl)benzenesulfonamide
CID 82720133
2-[1-(3-chlorophenyl)propylamino]-3-phenylpropan-1-ol
CID 63260675
N-[4-(benzenesulfonamido)-2-chloro-5-hydroxyphenyl]acetamide
CID 22719116
N-[3-(benzenesulfonamido)-5-chloro-4-hydroxyphenyl]benzenesulfonamide
CID 2293499
4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene
CID 70145237
N-(5-benzyl-2-hydroxyphenyl)-4-cyclopentyloxybenzenesulfonamide
CID 146146612
2-chloro-3-(3-chloro-4-hydroxyphenyl)-1-phenylpropan-1-one
CID 82185150
N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 90794885
3,5-dichloro-N-(2-hydroxyphenyl)benzenesulfonamide
CID 4993615
4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 70036150
4-(benzenesulfonamido)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 20666691

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide?
The IUPAC name of N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide (CID 91026944) is N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide is O=S(=O)(Nc1cc([C@H](CO)N[C@H](CO)Cc2ccc(O)c(Cl)c2)ccc1O)c1ccccc1.
What is the InChIKey of N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide?
The InChIKey is XNLWCVXAAQMTQN-UWJYYQICSA-N. The full InChI is InChI=1S/C23H25ClN2O6S/c24-19-11-15(6-8-22(19)29)10-17(13-27)25-21(14-28)16-7-9-23(30)20(12-16)26-33(31,32)18-4-2-1-3-5-18/h1-9,11-12,17,21,25-30H,10,13-14H2/t17-,21-/m0/s1.
What are the key properties of N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide?
N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide has a molecular weight of 492.98 g/mol, XLogP of 2.78, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-1-[[(2S)-1-(3-chloro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]amino]-2-hydroxyethyl]-2-hydroxyphenyl]benzenesulfonamide is sourced from PubChem (CID 91026944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).