2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate

C42H39N3O9S2 — CID 158921766

IUPAC2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate
SMILESCNC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)ccc1NS(C)(=O)=O.COC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H20N2O4S.C21H19NO5S/c1-22-21(24)19-14-16(10-13-20(19)23-28(2,25)26)15-8-11-18(12-9-15)27-17-6-4-3-5-7-17;1-26-21(23)19-14-16(10-13-20(19)22-28(2,24)25)15-8-11-18(12-9-15)27-17-6-4-3-5-7-17/h3-14,23H,1-2H3,(H,22,24);3-14,22H,1-2H3
InChIKeyJHXNJLJKEMYZAE-UHFFFAOYSA-N
MW793.92 g/mol
LogP8.18
Rot. Bonds12

About 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate

2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate (PubChem CID 158921766) has the molecular formula C42H39N3O9S2 and a molecular weight of 793.92 g/mol. Its IUPAC name is 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate.

Molecular Properties

Compound Name2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate
PubChem CID158921766
Molecular FormulaC42H39N3O9S2
Molecular Weight793.92 g/mol
Exact Mass793.21
IUPAC Name2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate
SMILESCNC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)ccc1NS(C)(=O)=O.COC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H20N2O4S.C21H19NO5S/c1-22-21(24)19-14-16(10-13-20(19)23-28(2,25)26)15-8-11-18(12-9-15)27-17-6-4-3-5-7-17;1-26-21(23)19-14-16(10-13-20(19)22-28(2,24)25)15-8-11-18(12-9-15)27-17-6-4-3-5-7-17/h3-14,23H,1-2H3,(H,22,24);3-14,22H,1-2H3
InChIKeyJHXNJLJKEMYZAE-UHFFFAOYSA-N
XLogP8.18
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.92
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-acetamido-2-(methanesulfonamido)-N-(4-phenoxyphenyl)benzamide
CID 56516046
N,2-dimethyl-5-phenoxybenzamide
CID 135275179
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-phenoxy-2-(propan-2-ylamino)benzoate
CID 72725192
methyl 2-[[4-(methanesulfonamido)-3-methylbenzoyl]amino]benzoate
CID 19062657
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
N-(5-methoxy-2-phenoxyphenyl)methanesulfonamide
CID 10803650
N-[5-chloro-2-methyl-4-(4-phenoxyphenyl)phenyl]methanesulfonamide
CID 46190986
methyl 2-methoxy-5-phenoxybenzoate
CID 82552164

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate?
The IUPAC name of 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate (CID 158921766) is 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate.
What is the SMILES notation for 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate?
The canonical SMILES for 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate is CNC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)ccc1NS(C)(=O)=O.COC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)ccc1NS(C)(=O)=O.
What is the InChIKey of 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate?
The InChIKey is JHXNJLJKEMYZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S.C21H19NO5S/c1-22-21(24)19-14-16(10-13-20(19)23-28(2,25)26)15-8-11-18(12-9-15)27-17-6-4-3-5-7-17;1-26-21(23)19-14-16(10-13-20(19)22-28(2,24)25)15-8-11-18(12-9-15)27-17-6-4-3-5-7-17/h3-14,23H,1-2H3,(H,22,24);3-14,22H,1-2H3.
What are the key properties of 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate?
2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate has a molecular weight of 793.92 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-N-methyl-5-(4-phenoxyphenyl)benzamide;methyl 2-(methanesulfonamido)-5-(4-phenoxyphenyl)benzoate is sourced from PubChem (CID 158921766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).