N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline

C19H24N4O4S — CID 9183640

IUPACN-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCC1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccnc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H24N4O4S/c1-15-7-10-22(11-8-15)28(26,27)17-5-6-18(19(12-17)23(24)25)21(2)14-16-4-3-9-20-13-16/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3
InChIKeyVFYCXKLQIMWGOT-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.05
Rot. Bonds6

About N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline

N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 9183640) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID9183640
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCC1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccnc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H24N4O4S/c1-15-7-10-22(11-8-15)28(26,27)17-5-6-18(19(12-17)23(24)25)21(2)14-16-4-3-9-20-13-16/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3
InChIKeyVFYCXKLQIMWGOT-UHFFFAOYSA-N
XLogP3.05
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.05
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

N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9183438
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 78831632
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
CID 25392043
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 100710775
2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 107080346
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 24584557

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline (CID 9183640) is N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline is CC1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccnc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is VFYCXKLQIMWGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-15-7-10-22(11-8-15)28(26,27)17-5-6-18(19(12-17)23(24)25)21(2)14-16-4-3-9-20-13-16/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3.
What are the key properties of N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline?
N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 404.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 9183640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).