4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide

C30H30N2O4S — CID 100503717

IUPAC4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C30H30N2O4S/c1-23(25-11-5-3-6-12-25)21-31-30(33)26-19-17-24(18-20-26)22-32(37(2,34)35)28-15-9-10-16-29(28)36-27-13-7-4-8-14-27/h3-20,23H,21-22H2,1-2H3,(H,31,33)/t23-/m1/s1
InChIKeyKVYDOFJETVKDNR-HSZRJFAPSA-N
MW514.65 g/mol
LogP5.98
Rot. Bonds10

About 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide

4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide (PubChem CID 100503717) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide
PubChem CID100503717
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide
SMILESC[C@H](CNC(=O)c1ccc(CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C30H30N2O4S/c1-23(25-11-5-3-6-12-25)21-31-30(33)26-19-17-24(18-20-26)22-32(37(2,34)35)28-15-9-10-16-29(28)36-27-13-7-4-8-14-27/h3-20,23H,21-22H2,1-2H3,(H,31,33)/t23-/m1/s1
InChIKeyKVYDOFJETVKDNR-HSZRJFAPSA-N
XLogP5.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-(2-phenylpropyl)benzamide
CID 133185354
4-[(2,6-dichloro-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133202079
4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133200498
4-(N-methylsulfonyl-2-phenoxyanilino)-N-(2-phenylpropyl)butanamide
CID 133202056
4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133200517
4-[(3,4-difluoro-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133202031
4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide
CID 133202069
4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 100508358
4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide
CID 133202009
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
4-[(N-methylsulfonylanilino)methyl]-N-[2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]propyl]benzamide
CID 3119032
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187

Frequently Asked Questions

What is the IUPAC name of 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide?
The IUPAC name of 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide (CID 100503717) is 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide.
What is the SMILES notation for 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide?
The canonical SMILES for 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide is C[C@H](CNC(=O)c1ccc(CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide?
The InChIKey is KVYDOFJETVKDNR-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-23(25-11-5-3-6-12-25)21-31-30(33)26-19-17-24(18-20-26)22-32(37(2,34)35)28-15-9-10-16-29(28)36-27-13-7-4-8-14-27/h3-20,23H,21-22H2,1-2H3,(H,31,33)/t23-/m1/s1.
What are the key properties of 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide?
4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide has a molecular weight of 514.65 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide is sourced from PubChem (CID 100503717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).