(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C21H27N3O5S — CID 125042774

IUPAC(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O5S/c1-6-20(21(25)22-16(4)17-11-10-14(2)15(3)12-17)23(30(5,28)29)18-8-7-9-19(13-18)24(26)27/h7-13,16,20H,6H2,1-5H3,(H,22,25)/t16-,20+/m1/s1
InChIKeyLRZSHUIVQRDLGH-UZLBHIALSA-N
MW433.53 g/mol
LogP3.63
Rot. Bonds8

About (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 125042774) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID125042774
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O5S/c1-6-20(21(25)22-16(4)17-11-10-14(2)15(3)12-17)23(30(5,28)29)18-8-7-9-19(13-18)24(26)27/h7-13,16,20H,6H2,1-5H3,(H,22,25)/t16-,20+/m1/s1
InChIKeyLRZSHUIVQRDLGH-UZLBHIALSA-N
XLogP3.63
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.63
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

N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 43897403
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132665204
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
N-[1-(4-ethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133199519

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 125042774) is (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CC[C@@H](C(=O)N[C@H](C)c1ccc(C)c(C)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is LRZSHUIVQRDLGH-UZLBHIALSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-6-20(21(25)22-16(4)17-11-10-14(2)15(3)12-17)23(30(5,28)29)18-8-7-9-19(13-18)24(26)27/h7-13,16,20H,6H2,1-5H3,(H,22,25)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 433.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 125042774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).