[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid

C28H24Cl2N2O5S — CID 66616761

IUPAC[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C28H24Cl2N2O5S/c29-24-14-25(30)27(33)26(15-24)38(36,37)32(18-21-6-4-5-20(13-21)16-31-28(34)35)17-19-9-11-23(12-10-19)22-7-2-1-3-8-22/h1-15,31,33H,16-18H2,(H,34,35)
InChIKeyGMRJPFZKKJLONQ-UHFFFAOYSA-N
MW571.48 g/mol
LogP6.52
Rot. Bonds9

About [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid

[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid (PubChem CID 66616761) has the molecular formula C28H24Cl2N2O5S and a molecular weight of 571.48 g/mol. Its IUPAC name is [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid
PubChem CID66616761
Molecular FormulaC28H24Cl2N2O5S
Molecular Weight571.48 g/mol
Exact Mass570.08
IUPAC Name[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C28H24Cl2N2O5S/c29-24-14-25(30)27(33)26(15-24)38(36,37)32(18-21-6-4-5-20(13-21)16-31-28(34)35)17-19-9-11-23(12-10-19)22-7-2-1-3-8-22/h1-15,31,33H,16-18H2,(H,34,35)
InChIKeyGMRJPFZKKJLONQ-UHFFFAOYSA-N
XLogP6.52
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3,5-dichloro-2-hydroxy-N-[(3-phenylphenyl)methyl]benzenesulfonamide
CID 146545797
4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid
CID 66616696
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-4-methylbenzamide
CID 66616547
2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid
CID 58531694
N-[[3-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide;tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]carbamate
CID 158283966
3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 143911703
4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide
CID 66616677
4-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-3-(trifluoromethylsulfonyl)benzenesulfonyl fluoride
CID 58531672
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 58531645
N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531430
4-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[4-(dimethylamino)phenyl]methyl]benzamide
CID 58531640
3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531345

Frequently Asked Questions

What is the IUPAC name of [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid (CID 66616761) is [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(CN(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid?
The InChIKey is GMRJPFZKKJLONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5S/c29-24-14-25(30)27(33)26(15-24)38(36,37)32(18-21-6-4-5-20(13-21)16-31-28(34)35)17-19-9-11-23(12-10-19)22-7-2-1-3-8-22/h1-15,31,33H,16-18H2,(H,34,35).
What are the key properties of [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid?
[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid has a molecular weight of 571.48 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 66616761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).