N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide

C17H19ClN4O5S — CID 16959340

IUPACN-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
SMILESCN(C)c1ccc(S(=O)(=O)NCC(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O5S/c1-21(2)15-8-7-14(9-16(15)22(24)25)28(26,27)20-11-17(23)19-10-12-3-5-13(18)6-4-12/h3-9,20H,10-11H2,1-2H3,(H,19,23)
InChIKeyXRXLQAKAJNLULM-UHFFFAOYSA-N
MW426.88 g/mol
LogP1.91
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide

N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide (PubChem CID 16959340) has the molecular formula C17H19ClN4O5S and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
PubChem CID16959340
Molecular FormulaC17H19ClN4O5S
Molecular Weight426.88 g/mol
Exact Mass426.08
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
SMILESCN(C)c1ccc(S(=O)(=O)NCC(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O5S/c1-21(2)15-8-7-14(9-16(15)22(24)25)28(26,27)20-11-17(23)19-10-12-3-5-13(18)6-4-12/h3-9,20H,10-11H2,1-2H3,(H,19,23)
InChIKeyXRXLQAKAJNLULM-UHFFFAOYSA-N
XLogP1.91
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 3341221
2-[(4-chloro-3-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 112992700
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 18280359
2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide
CID 11192363
N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
CID 9011238
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470
2-[(4-chlorophenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 112992196
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
N-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylsulfonylamino]acetamide
CID 110285326

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide (CID 16959340) is N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide is CN(C)c1ccc(S(=O)(=O)NCC(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The InChIKey is XRXLQAKAJNLULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O5S/c1-21(2)15-8-7-14(9-16(15)22(24)25)28(26,27)20-11-17(23)19-10-12-3-5-13(18)6-4-12/h3-9,20H,10-11H2,1-2H3,(H,19,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide has a molecular weight of 426.88 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide is sourced from PubChem (CID 16959340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).