2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide

C25H34N4O9S2 — CID 133234734

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34N4O9S2/c1-4-22(28(39(3,33)34)23-18-19(29(31)32)8-13-24(23)37-2)25(30)26-14-17-38-20-9-11-21(12-10-20)40(35,36)27-15-6-5-7-16-27/h8-13,18,22H,4-7,14-17H2,1-3H3,(H,26,30)
InChIKeyVADWUHSSATUUAW-UHFFFAOYSA-N
MW598.70 g/mol
LogP2.52
Rot. Bonds13

About 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide (PubChem CID 133234734) has the molecular formula C25H34N4O9S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
PubChem CID133234734
Molecular FormulaC25H34N4O9S2
Molecular Weight598.70 g/mol
Exact Mass598.18
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34N4O9S2/c1-4-22(28(39(3,33)34)23-18-19(29(31)32)8-13-24(23)37-2)25(30)26-14-17-38-20-9-11-21(12-10-20)40(35,36)27-15-6-5-7-16-27/h8-13,18,22H,4-7,14-17H2,1-3H3,(H,26,30)
InChIKeyVADWUHSSATUUAW-UHFFFAOYSA-N
XLogP2.52
TPSA165.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234719
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125071297
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240716
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132670506
(2S)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523891
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244713
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125084940
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234708
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]acetamide
CID 125072002
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 43916225
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 132670512

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide (CID 133234734) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide is CCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide?
The InChIKey is VADWUHSSATUUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O9S2/c1-4-22(28(39(3,33)34)23-18-19(29(31)32)8-13-24(23)37-2)25(30)26-14-17-38-20-9-11-21(12-10-20)40(35,36)27-15-6-5-7-16-27/h8-13,18,22H,4-7,14-17H2,1-3H3,(H,26,30).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide has a molecular weight of 598.70 g/mol, XLogP of 2.52, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide is sourced from PubChem (CID 133234734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).