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

C24H24ClN3O5S — CID 100508358

IUPAC4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccc(CN(c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C24H24ClN3O5S/c1-17(19-6-4-3-5-7-19)15-26-24(29)20-10-8-18(9-11-20)16-27(34(2,32)33)23-14-21(28(30)31)12-13-22(23)25/h3-14,17H,15-16H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyGQSGOWPIEIOSHA-KRWDZBQOSA-N
MW501.99 g/mol
LogP4.75
Rot. Bonds9

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

4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide (PubChem CID 100508358) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide
PubChem CID100508358
Molecular FormulaC24H24ClN3O5S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC Name4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccc(CN(c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C24H24ClN3O5S/c1-17(19-6-4-3-5-7-19)15-26-24(29)20-10-8-18(9-11-20)16-27(34(2,32)33)23-14-21(28(30)31)12-13-22(23)25/h3-14,17H,15-16H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyGQSGOWPIEIOSHA-KRWDZBQOSA-N
XLogP4.75
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 54.75
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-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133200517
4-[(2,6-dichloro-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133202079
4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide
CID 133202069
4-[benzyl(methylsulfonyl)amino]-N-(2-phenylpropyl)benzamide
CID 133185354
4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133200498
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
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125111906
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-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide?
The IUPAC name of 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide (CID 100508358) is 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide.
What is the SMILES notation for 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide?
The canonical SMILES for 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide is C[C@@H](CNC(=O)c1ccc(CN(c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide?
The InChIKey is GQSGOWPIEIOSHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-17(19-6-4-3-5-7-19)15-26-24(29)20-10-8-18(9-11-20)16-27(34(2,32)33)23-14-21(28(30)31)12-13-22(23)25/h3-14,17H,15-16H2,1-2H3,(H,26,29)/t17-/m0/s1.
What are the key properties of 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide?
4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide has a molecular weight of 501.99 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide is sourced from PubChem (CID 100508358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).