2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide

C21H18ClN3O5S — CID 21075502

IUPAC2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide
SMILESNC(=O)C(c1ccccc1)N(Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O5S/c22-17-9-11-19(12-10-17)31(29,30)24(14-15-5-4-8-18(13-15)25(27)28)20(21(23)26)16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,23,26)
InChIKeyYZYLSBRFERLLAG-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.67
Rot. Bonds8

About 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide

2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide (PubChem CID 21075502) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide
PubChem CID21075502
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide
SMILESNC(=O)C(c1ccccc1)N(Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O5S/c22-17-9-11-19(12-10-17)31(29,30)24(14-15-5-4-8-18(13-15)25(27)28)20(21(23)26)16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,23,26)
InChIKeyYZYLSBRFERLLAG-UHFFFAOYSA-N
XLogP3.67
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.67
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

3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 21075529
2-[(4-chlorophenyl)sulfonyl-[[3-(difluoromethoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075497
2-[(4-chlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]-2-phenylacetamide
CID 21075494
2-[(4-chlorophenyl)sulfonyl-[2-(2-hydroxy-5-nitrophenyl)ethyl]amino]-2-phenylacetamide
CID 174508547
2-[(4-chlorophenyl)sulfonyl-[[3-(2-fluorophenoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075488
methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 69318790
2-[(4-chlorophenyl)sulfonyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075524
2-[(4-chlorophenyl)sulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075487
2-[(4-chlorophenyl)sulfonyl-[[4-(thiadiazol-4-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075505
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 11620236
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide (CID 21075502) is 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide is NC(=O)C(c1ccccc1)N(Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide?
The InChIKey is YZYLSBRFERLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c22-17-9-11-19(12-10-17)31(29,30)24(14-15-5-4-8-18(13-15)25(27)28)20(21(23)26)16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,23,26).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide?
2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide has a molecular weight of 459.91 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide is sourced from PubChem (CID 21075502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).