2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide

C21H26N4O5S2 — CID 4620773

IUPAC2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5S2/c1-23(15-21(26)22-17-8-4-5-9-20(17)31-2)18-11-10-16(14-19(18)25(27)28)32(29,30)24-12-6-3-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,26)
InChIKeyUPNDWXYFBKFNLP-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.57
Rot. Bonds8

About 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide

2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 4620773) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
PubChem CID4620773
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O5S2/c1-23(15-21(26)22-17-8-4-5-9-20(17)31-2)18-11-10-16(14-19(18)25(27)28)32(29,30)24-12-6-3-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,26)
InChIKeyUPNDWXYFBKFNLP-UHFFFAOYSA-N
XLogP3.57
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
2-(N-ethyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
CID 55346728
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
N,N-diethyl-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 9107911
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
N-(2-methylsulfanylphenyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 2236404
1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55330819
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol
CID 96521916

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide (CID 4620773) is 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is UPNDWXYFBKFNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-23(15-21(26)22-17-8-4-5-9-20(17)31-2)18-11-10-16(14-19(18)25(27)28)32(29,30)24-12-6-3-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,26).
What are the key properties of 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide?
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 478.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 4620773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).