4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide

C25H27IN2O3S — CID 133200498

IUPAC4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
SMILESCc1cc(I)ccc1N(Cc1ccc(C(=O)NCC(C)c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H27IN2O3S/c1-18-15-23(26)13-14-24(18)28(32(3,30)31)17-20-9-11-22(12-10-20)25(29)27-16-19(2)21-7-5-4-6-8-21/h4-15,19H,16-17H2,1-3H3,(H,27,29)
InChIKeyLXSHENAIJMNGNB-UHFFFAOYSA-N
MW562.47 g/mol
LogP5.10
Rot. Bonds8

About 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide

4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide (PubChem CID 133200498) has the molecular formula C25H27IN2O3S and a molecular weight of 562.47 g/mol. Its IUPAC name is 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
PubChem CID133200498
Molecular FormulaC25H27IN2O3S
Molecular Weight562.47 g/mol
Exact Mass562.08
IUPAC Name4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
SMILESCc1cc(I)ccc1N(Cc1ccc(C(=O)NCC(C)c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H27IN2O3S/c1-18-15-23(26)13-14-24(18)28(32(3,30)31)17-20-9-11-22(12-10-20)25(29)27-16-19(2)21-7-5-4-6-8-21/h4-15,19H,16-17H2,1-3H3,(H,27,29)
InChIKeyLXSHENAIJMNGNB-UHFFFAOYSA-N
XLogP5.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide 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

4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133200517
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-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide
CID 133202069
4-[(3,4-difluoro-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133202031
4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 100508358
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-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 9302175
4-[2-(methanesulfonamido)ethyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 27017885
4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide
CID 133218516

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide?
The IUPAC name of 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide (CID 133200498) is 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide.
What is the SMILES notation for 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide?
The canonical SMILES for 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide is Cc1cc(I)ccc1N(Cc1ccc(C(=O)NCC(C)c2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide?
The InChIKey is LXSHENAIJMNGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IN2O3S/c1-18-15-23(26)13-14-24(18)28(32(3,30)31)17-20-9-11-22(12-10-20)25(29)27-16-19(2)21-7-5-4-6-8-21/h4-15,19H,16-17H2,1-3H3,(H,27,29).
What are the key properties of 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide?
4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide has a molecular weight of 562.47 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide is sourced from PubChem (CID 133200498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).