N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline

C16H25N3O4S — CID 51964340

IUPACN-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
SMILESC[C@@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CN1CCCCC1
InChIInChI=1S/C16H25N3O4S/c1-13(12-18-8-4-3-5-9-18)11-17-15-7-6-14(24(2,22)23)10-16(15)19(20)21/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyCOZMXYDJVSYENL-ZDUSSCGKSA-N
MW355.46 g/mol
LogP2.53
Rot. Bonds7

About N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline

N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 51964340) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID51964340
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
SMILESC[C@@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CN1CCCCC1
InChIInChI=1S/C16H25N3O4S/c1-13(12-18-8-4-3-5-9-18)11-17-15-7-6-14(24(2,22)23)10-16(15)19(20)21/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyCOZMXYDJVSYENL-ZDUSSCGKSA-N
XLogP2.53
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.53
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

4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 62994736
4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 66065491
N-[(2R)-3-ethyl-2-pyrrolidin-1-ylpentyl]-4-methylsulfonyl-2-nitroaniline
CID 25359434
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-6-nitroaniline
CID 63541950
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline (CID 51964340) is N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline is C[C@@H](CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CN1CCCCC1.
What is the InChIKey of N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is COZMXYDJVSYENL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-13(12-18-8-4-3-5-9-18)11-17-15-7-6-14(24(2,22)23)10-16(15)19(20)21/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline?
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 355.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 51964340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).