3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide

C25H27F2N3O5S — CID 56835988

IUPAC3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)c(OC)c3)cc2CNCC(F)F)c(C)c1
InChIInChI=1S/C25H27F2N3O5S/c1-15-10-19(34-2)6-8-20(15)21-7-4-16(11-17(21)13-29-14-24(26)27)25(31)30-18-5-9-23(36(28,32)33)22(12-18)35-3/h4-12,24,29H,13-14H2,1-3H3,(H,30,31)(H2,28,32,33)
InChIKeyKXBAXQBSCHBXNH-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.93
Rot. Bonds10

About 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide

3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide (PubChem CID 56835988) has the molecular formula C25H27F2N3O5S and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide
PubChem CID56835988
Molecular FormulaC25H27F2N3O5S
Molecular Weight519.57 g/mol
Exact Mass519.16
IUPAC Name3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)c(OC)c3)cc2CNCC(F)F)c(C)c1
InChIInChI=1S/C25H27F2N3O5S/c1-15-10-19(34-2)6-8-20(15)21-7-4-16(11-17(21)13-29-14-24(26)27)25(31)30-18-5-9-23(36(28,32)33)22(12-18)35-3/h4-12,24,29H,13-14H2,1-3H3,(H,30,31)(H2,28,32,33)
InChIKeyKXBAXQBSCHBXNH-UHFFFAOYSA-N
XLogP3.93
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide
CID 56836855
N-(3-methoxy-4-sulfamoylphenyl)-2,2-dimethylbutanamide
CID 62677873
3-methoxy-N-(4-methyl-3-sulfamoylphenyl)-4-propan-2-yloxybenzamide
CID 46520822
CID 88555141
CID 88555141
6-methoxy-N-[3-methoxy-4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57401328
3,5-dimethoxy-4-methyl-N-(4-methyl-3-sulfamoylphenyl)benzamide
CID 39764163
4-chloro-N-(3,4-dimethoxyphenyl)-3-sulfamoylbenzamide
CID 26695102
[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite
CID 130466094
(3-methoxy-4-sulfamoylphenyl)thiourea
CID 169359137
3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide
CID 56836778
N-(3,5-dimethylphenyl)-4-methoxy-3-sulfamoylbenzamide
CID 36704961
N-(3-methoxyphenyl)-3,4-dimethyl-5-sulfamoylbenzamide
CID 43022494

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide?
The IUPAC name of 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide (CID 56835988) is 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide.
What is the SMILES notation for 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide?
The canonical SMILES for 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide is COc1ccc(-c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)c(OC)c3)cc2CNCC(F)F)c(C)c1.
What is the InChIKey of 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide?
The InChIKey is KXBAXQBSCHBXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O5S/c1-15-10-19(34-2)6-8-20(15)21-7-4-16(11-17(21)13-29-14-24(26)27)25(31)30-18-5-9-23(36(28,32)33)22(12-18)35-3/h4-12,24,29H,13-14H2,1-3H3,(H,30,31)(H2,28,32,33).
What are the key properties of 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide?
3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide has a molecular weight of 519.57 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 56835988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).