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

C25H34N4O5S — CID 133190375

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34N4O5S/c1-4-23(28(35(3,33)34)24-16-22(29(31)32)12-11-19(24)2)25(30)26-17-20-9-8-10-21(15-20)18-27-13-6-5-7-14-27/h8-12,15-16,23H,4-7,13-14,17-18H2,1-3H3,(H,26,30)
InChIKeyQPVIAQNHDAANSU-UHFFFAOYSA-N
MW502.64 g/mol
LogP3.75
Rot. Bonds10

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

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 133190375) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID133190375
Molecular FormulaC25H34N4O5S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34N4O5S/c1-4-23(28(35(3,33)34)24-16-22(29(31)32)12-11-19(24)2)25(30)26-17-20-9-8-10-21(15-20)18-27-13-6-5-7-14-27/h8-12,15-16,23H,4-7,13-14,17-18H2,1-3H3,(H,26,30)
InChIKeyQPVIAQNHDAANSU-UHFFFAOYSA-N
XLogP3.75
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 53.75
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-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 133190520
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190354
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133229003
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
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
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
CID 60616143
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132670506
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100608692

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (CID 133190375) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is QPVIAQNHDAANSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-4-23(28(35(3,33)34)24-16-22(29(31)32)12-11-19(24)2)25(30)26-17-20-9-8-10-21(15-20)18-27-13-6-5-7-14-27/h8-12,15-16,23H,4-7,13-14,17-18H2,1-3H3,(H,26,30).
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 502.64 g/mol, XLogP of 3.75, 10 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]butanamide is sourced from PubChem (CID 133190375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).