2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide

C18H28N4O5S — CID 9110009

IUPAC2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(N(C)CC(=O)N(C)C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H28N4O5S/c1-13-8-14(2)11-21(10-13)28(26,27)15-6-7-16(17(9-15)22(24)25)20(5)12-18(23)19(3)4/h6-7,9,13-14H,8,10-12H2,1-5H3/t13-,14+
InChIKeyAJWBPTPMSKXZSY-OKILXGFUSA-N
MW412.51 g/mol
LogP1.79
Rot. Bonds6

About 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide

2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide (PubChem CID 9110009) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide
PubChem CID9110009
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Name2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(N(C)CC(=O)N(C)C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H28N4O5S/c1-13-8-14(2)11-21(10-13)28(26,27)15-6-7-16(17(9-15)22(24)25)20(5)12-18(23)19(3)4/h6-7,9,13-14H,8,10-12H2,1-5H3/t13-,14+
InChIKeyAJWBPTPMSKXZSY-OKILXGFUSA-N
XLogP1.79
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.79
H-Bond Donors ≤ 50
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

3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
CID 166237594
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CID 9107911
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9180321
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4620773
N-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide (CID 9110009) is 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(N(C)CC(=O)N(C)C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide?
The InChIKey is AJWBPTPMSKXZSY-OKILXGFUSA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-13-8-14(2)11-21(10-13)28(26,27)15-6-7-16(17(9-15)22(24)25)20(5)12-18(23)19(3)4/h6-7,9,13-14H,8,10-12H2,1-5H3/t13-,14+.
What are the key properties of 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide?
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide has a molecular weight of 412.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide is sourced from PubChem (CID 9110009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).