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

C21H27N3O4S — CID 133393497

IUPACN-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CCCCN1Cc1ccccc1CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O4S/c1-16-8-5-6-13-23(16)15-18-10-4-3-9-17(18)14-22-19-11-7-12-20(29(2,27)28)21(19)24(25)26/h3-4,7,9-12,16,22H,5-6,8,13-15H2,1-2H3
InChIKeyUKDBKMYWGSQYSW-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.98
Rot. Bonds7

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

N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393497) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393497
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CCCCN1Cc1ccccc1CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O4S/c1-16-8-5-6-13-23(16)15-18-10-4-3-9-17(18)14-22-19-11-7-12-20(29(2,27)28)21(19)24(25)26/h3-4,7,9-12,16,22H,5-6,8,13-15H2,1-2H3
InChIKeyUKDBKMYWGSQYSW-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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'}

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Related Compounds

N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393496
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414488
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405
1-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969589
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393791

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline (CID 133393497) is N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline is CC1CCCCN1Cc1ccccc1CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is UKDBKMYWGSQYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-8-5-6-13-23(16)15-18-10-4-3-9-17(18)14-22-19-11-7-12-20(29(2,27)28)21(19)24(25)26/h3-4,7,9-12,16,22H,5-6,8,13-15H2,1-2H3.
What are the key properties of N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 417.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).