2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C24H32N4O5S — CID 133190354

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O
InChIInChI=1S/C24H32N4O5S/c1-18-10-11-22(28(30)31)15-23(18)27(34(3,32)33)19(2)24(29)25-16-20-8-7-9-21(14-20)17-26-12-5-4-6-13-26/h7-11,14-15,19H,4-6,12-13,16-17H2,1-3H3,(H,25,29)
InChIKeyFXYHPCWBSCBEHC-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.36
Rot. Bonds9

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 133190354) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID133190354
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O
InChIInChI=1S/C24H32N4O5S/c1-18-10-11-22(28(30)31)15-23(18)27(34(3,32)33)19(2)24(29)25-16-20-8-7-9-21(14-20)17-26-12-5-4-6-13-26/h7-11,14-15,19H,4-6,12-13,16-17H2,1-3H3,(H,25,29)
InChIKeyFXYHPCWBSCBEHC-UHFFFAOYSA-N
XLogP3.36
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.36
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

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133190375
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189180
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125070911
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 133190520
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190417
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166200
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
CID 60616143
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 125072410
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189259

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 133190354) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is Cc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is FXYHPCWBSCBEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-18-10-11-22(28(30)31)15-23(18)27(34(3,32)33)19(2)24(29)25-16-20-8-7-9-21(14-20)17-26-12-5-4-6-13-26/h7-11,14-15,19H,4-6,12-13,16-17H2,1-3H3,(H,25,29).
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 488.61 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 133190354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).