N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride

C28H31ClF3N3O6S — CID 175110324

IUPACN-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2OCCCN2CCOCC2)ccc1O.Cl
InChIInChI=1S/C28H30F3N3O6S.ClH/c1-41(37,38)33-24-18-22(8-10-25(24)35)32-27(36)23-9-5-20(19-3-6-21(7-4-19)28(29,30)31)17-26(23)40-14-2-11-34-12-15-39-16-13-34;/h3-10,17-18,33,35H,2,11-16H2,1H3,(H,32,36);1H
InChIKeyTXZFZHGQVGJLOZ-UHFFFAOYSA-N
MW630.09 g/mol
LogP5.22
Rot. Bonds10

About N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride

N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 175110324) has the molecular formula C28H31ClF3N3O6S and a molecular weight of 630.09 g/mol. Its IUPAC name is N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
PubChem CID175110324
Molecular FormulaC28H31ClF3N3O6S
Molecular Weight630.09 g/mol
Exact Mass629.16
IUPAC NameN-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2OCCCN2CCOCC2)ccc1O.Cl
InChIInChI=1S/C28H30F3N3O6S.ClH/c1-41(37,38)33-24-18-22(8-10-25(24)35)32-27(36)23-9-5-20(19-3-6-21(7-4-19)28(29,30)31)17-26(23)40-14-2-11-34-12-15-39-16-13-34;/h3-10,17-18,33,35H,2,11-16H2,1H3,(H,32,36);1H
InChIKeyTXZFZHGQVGJLOZ-UHFFFAOYSA-N
XLogP5.22
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.09
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4,4-difluoropiperidin-1-yl)propoxy]-N-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 175353136
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 135144001
N-[4-hydroxy-3-(3-morpholin-4-ylpropanoylamino)phenyl]-4-phenylbenzamide
CID 123997655
N-(3-bromophenyl)-2-hydroxy-4-(3-morpholin-4-ylpropoxy)benzamide
CID 91937888
N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 68887718
N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146346198
N-[3-[(Z)-1-(methylamino)prop-1-enyl]-4-(2-morpholin-4-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143232391
1-[4-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46889204
N-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113010875

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The IUPAC name of N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride (CID 175110324) is N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride is CS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2OCCCN2CCOCC2)ccc1O.Cl.
What is the InChIKey of N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?
The InChIKey is TXZFZHGQVGJLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O6S.ClH/c1-41(37,38)33-24-18-22(8-10-25(24)35)32-27(36)23-9-5-20(19-3-6-21(7-4-19)28(29,30)31)17-26(23)40-14-2-11-34-12-15-39-16-13-34;/h3-10,17-18,33,35H,2,11-16H2,1H3,(H,32,36);1H.
What are the key properties of N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride?
N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 630.09 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-(3-morpholin-4-ylpropoxy)-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 175110324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).