3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline

C18H23N3O4S2 — CID 133393831

IUPAC3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline
SMILESCS(=O)(=O)c1cccc(NCC2CCN(Cc3cccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4S2/c1-27(24,25)17-6-2-5-16(18(17)21(22)23)19-12-14-7-9-20(10-8-14)13-15-4-3-11-26-15/h2-6,11,14,19H,7-10,12-13H2,1H3
InChIKeyXKZMFJKJPVLVPI-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.38
Rot. Bonds7

About 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline

3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline (PubChem CID 133393831) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline
PubChem CID133393831
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline
SMILESCS(=O)(=O)c1cccc(NCC2CCN(Cc3cccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4S2/c1-27(24,25)17-6-2-5-16(18(17)21(22)23)19-12-14-7-9-20(10-8-14)13-15-4-3-11-26-15/h2-6,11,14,19H,7-10,12-13H2,1H3
InChIKeyXKZMFJKJPVLVPI-UHFFFAOYSA-N
XLogP3.38
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.38
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

2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]propan-2-amine
CID 62591872
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
1-methylsulfonyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 49056443
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393496
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline (CID 133393831) is 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline is CS(=O)(=O)c1cccc(NCC2CCN(Cc3cccs3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline?
The InChIKey is XKZMFJKJPVLVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-27(24,25)17-6-2-5-16(18(17)21(22)23)19-12-14-7-9-20(10-8-14)13-15-4-3-11-26-15/h2-6,11,14,19H,7-10,12-13H2,1H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline?
3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline has a molecular weight of 409.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 133393831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).