N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane

C56H60BrN5O9S — CID 161485408

IUPACN-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane
SMILESC.O=CNc1cc([C@@H](O)CBr)ccc1OCc1ccccc1.O=CNc1cc([C@@H](O)CN(Cc2ccccc2)c2ccc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C39H40N4O6S.C16H16BrNO3.CH4/c44-29-40-37-25-32(11-20-39(37)49-28-31-9-5-2-6-10-31)38(45)27-42(26-30-7-3-1-4-8-30)35-16-12-33(13-17-35)41-34-14-18-36(19-15-34)50(46,47)43-21-23-48-24-22-43;17-9-15(20)13-6-7-16(14(8-13)18-11-19)21-10-12-4-2-1-3-5-12;/h1-20,25,29,38,41,45H,21-24,26-28H2,(H,40,44);1-8,11,15,20H,9-10H2,(H,18,19);1H4/t38-;15-;/m00./s1
InChIKeyWEXJGNZXONUSAS-XEAXDRRSSA-N
MW1059.09 g/mol
LogP10.24
Rot. Bonds22

About N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane

N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane (PubChem CID 161485408) has the molecular formula C56H60BrN5O9S and a molecular weight of 1059.09 g/mol. Its IUPAC name is N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane.

Molecular Properties

Compound NameN-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane
PubChem CID161485408
Molecular FormulaC56H60BrN5O9S
Molecular Weight1059.09 g/mol
Exact Mass1057.33
IUPAC NameN-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane
SMILESC.O=CNc1cc([C@@H](O)CBr)ccc1OCc1ccccc1.O=CNc1cc([C@@H](O)CN(Cc2ccccc2)c2ccc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C39H40N4O6S.C16H16BrNO3.CH4/c44-29-40-37-25-32(11-20-39(37)49-28-31-9-5-2-6-10-31)38(45)27-42(26-30-7-3-1-4-8-30)35-16-12-33(13-17-35)41-34-14-18-36(19-15-34)50(46,47)43-21-23-48-24-22-43;17-9-15(20)13-6-7-16(14(8-13)18-11-19)21-10-12-4-2-1-3-5-12;/h1-20,25,29,38,41,45H,21-24,26-28H2,(H,40,44);1-8,11,15,20H,9-10H2,(H,18,19);1H4/t38-;15-;/m00./s1
InChIKeyWEXJGNZXONUSAS-XEAXDRRSSA-N
XLogP10.24
TPSA179.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.09
LogP ≤ 510.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane 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

2-methoxy-5-morpholin-4-ylsulfonyl-N-(4-phenylmethoxyphenyl)benzamide
CID 27843834
N-[4-[[5-chloro-2-[(4-morpholin-4-ylsulfonylphenyl)methoxy]phenyl]sulfamoyl]phenyl]acetamide
CID 177311374
N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide
CID 66823107
N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
CID 87899517
N-[4-(3-hydroxy-3-phenylpropyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 146084787
1-(3,3-diphenylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3601294
2-(2-bromo-4-phenylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4960655
N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 1164401
N-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethoxy)benzamide
CID 17134329
5-[(2-bromophenoxy)methyl]-N-(4-morpholin-4-ylsulfonylphenyl)furan-2-carboxamide
CID 19450312
5-bromo-2-(2-methylpropoxy)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 17050775
4-[3-[(2-iodophenoxy)methyl]phenyl]sulfonylmorpholine
CID 38879019

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane?
The IUPAC name of N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane (CID 161485408) is N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane.
What is the SMILES notation for N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane?
The canonical SMILES for N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane is C.O=CNc1cc([C@@H](O)CBr)ccc1OCc1ccccc1.O=CNc1cc([C@@H](O)CN(Cc2ccccc2)c2ccc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane?
The InChIKey is WEXJGNZXONUSAS-XEAXDRRSSA-N. The full InChI is InChI=1S/C39H40N4O6S.C16H16BrNO3.CH4/c44-29-40-37-25-32(11-20-39(37)49-28-31-9-5-2-6-10-31)38(45)27-42(26-30-7-3-1-4-8-30)35-16-12-33(13-17-35)41-34-14-18-36(19-15-34)50(46,47)43-21-23-48-24-22-43;17-9-15(20)13-6-7-16(14(8-13)18-11-19)21-10-12-4-2-1-3-5-12;/h1-20,25,29,38,41,45H,21-24,26-28H2,(H,40,44);1-8,11,15,20H,9-10H2,(H,18,19);1H4/t38-;15-;/m00./s1.
What are the key properties of N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane?
N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane has a molecular weight of 1059.09 g/mol, XLogP of 10.24, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane is sourced from PubChem (CID 161485408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).