N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline

C21H27N3O4S — CID 133393496

IUPACN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CCCN(Cc2ccccc2CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C21H27N3O4S/c1-16-7-6-12-23(14-16)15-18-9-4-3-8-17(18)13-22-19-10-5-11-20(29(2,27)28)21(19)24(25)26/h3-5,8-11,16,22H,6-7,12-15H2,1-2H3
InChIKeyVHXYOBHJNOZBTH-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.84
Rot. Bonds7

About N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline

N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393496) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393496
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CCCN(Cc2ccccc2CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C21H27N3O4S/c1-16-7-6-12-23(14-16)15-18-9-4-3-8-17(18)13-22-19-10-5-11-20(29(2,27)28)21(19)24(25)26/h3-5,8-11,16,22H,6-7,12-15H2,1-2H3
InChIKeyVHXYOBHJNOZBTH-UHFFFAOYSA-N
XLogP3.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
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'}

Analyze N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393497
4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 60504525
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 60504549
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393721
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline
CID 133393707
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62183905
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62438160
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 55069877
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414488

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline (CID 133393496) is N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline is CC1CCCN(Cc2ccccc2CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1.
What is the InChIKey of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is VHXYOBHJNOZBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-7-6-12-23(14-16)15-18-9-4-3-8-17(18)13-22-19-10-5-11-20(29(2,27)28)21(19)24(25)26/h3-5,8-11,16,22H,6-7,12-15H2,1-2H3.
What are the key properties of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 417.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).