4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide

C25H27N3O5S — CID 133200517

IUPAC4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1N(Cc1ccc(C(=O)NCC(C)c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H27N3O5S/c1-18-9-14-23(28(30)31)15-24(18)27(34(3,32)33)17-20-10-12-22(13-11-20)25(29)26-16-19(2)21-7-5-4-6-8-21/h4-15,19H,16-17H2,1-3H3,(H,26,29)
InChIKeySXTGMKPJKZMAQZ-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.40
Rot. Bonds9

About 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide

4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide (PubChem CID 133200517) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide
PubChem CID133200517
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1N(Cc1ccc(C(=O)NCC(C)c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H27N3O5S/c1-18-9-14-23(28(30)31)15-24(18)27(34(3,32)33)17-20-10-12-22(13-11-20)25(29)26-16-19(2)21-7-5-4-6-8-21/h4-15,19H,16-17H2,1-3H3,(H,26,29)
InChIKeySXTGMKPJKZMAQZ-UHFFFAOYSA-N
XLogP4.40
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 100508358
4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133200498
4-[benzyl(methylsulfonyl)amino]-N-(2-phenylpropyl)benzamide
CID 133185354
4-[(2,6-dichloro-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133202079
4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 100503717
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
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678529
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172779
4-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414
4-nitro-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 18159360

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide?
The IUPAC name of 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide (CID 133200517) is 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide.
What is the SMILES notation for 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide?
The canonical SMILES for 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide is Cc1ccc([N+](=O)[O-])cc1N(Cc1ccc(C(=O)NCC(C)c2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide?
The InChIKey is SXTGMKPJKZMAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-18-9-14-23(28(30)31)15-24(18)27(34(3,32)33)17-20-10-12-22(13-11-20)25(29)26-16-19(2)21-7-5-4-6-8-21/h4-15,19H,16-17H2,1-3H3,(H,26,29).
What are the key properties of 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide?
4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide has a molecular weight of 481.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide is sourced from PubChem (CID 133200517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).