N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

C22H29N3O5S — CID 132674254

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCCC(C(=O)NC(C)c1cc(C)ccc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-7-20(22(26)23-17(5)19-12-14(2)8-9-15(19)3)24(31(6,29)30)21-13-18(25(27)28)11-10-16(21)4/h8-13,17,20H,7H2,1-6H3,(H,23,26)
InChIKeyOPBNIELTEXJZAB-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.94
Rot. Bonds8

About N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 132674254) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
PubChem CID132674254
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCCC(C(=O)NC(C)c1cc(C)ccc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-7-20(22(26)23-17(5)19-12-14(2)8-9-15(19)3)24(31(6,29)30)21-13-18(25(27)28)11-10-16(21)4/h8-13,17,20H,7H2,1-6H3,(H,23,26)
InChIKeyOPBNIELTEXJZAB-UHFFFAOYSA-N
XLogP3.94
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 99131220
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99131266
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125082584
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130991
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130993
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (CID 132674254) is N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is CCC(C(=O)NC(C)c1cc(C)ccc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The InChIKey is OPBNIELTEXJZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-7-20(22(26)23-17(5)19-12-14(2)8-9-15(19)3)24(31(6,29)30)21-13-18(25(27)28)11-10-16(21)4/h8-13,17,20H,7H2,1-6H3,(H,23,26).
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 447.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 132674254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).