(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide

C19H23N3O5S — CID 25493936

IUPAC(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H23N3O5S/c1-3-16(14-7-5-4-6-8-14)19(23)21-12-11-20-17-10-9-15(28(2,26)27)13-18(17)22(24)25/h4-10,13,16,20H,3,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyCKGICXMSJVMIPA-INIZCTEOSA-N
MW405.48 g/mol
LogP2.72
Rot. Bonds9

About (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide

(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide (PubChem CID 25493936) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
PubChem CID25493936
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H23N3O5S/c1-3-16(14-7-5-4-6-8-14)19(23)21-12-11-20-17-10-9-15(28(2,26)27)13-18(17)22(24)25/h4-10,13,16,20H,3,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyCKGICXMSJVMIPA-INIZCTEOSA-N
XLogP2.72
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036586
(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55941675
2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 55934804

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide (CID 25493936) is (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide is CC[C@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide?
The InChIKey is CKGICXMSJVMIPA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-3-16(14-7-5-4-6-8-14)19(23)21-12-11-20-17-10-9-15(28(2,26)27)13-18(17)22(24)25/h4-10,13,16,20H,3,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide?
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide has a molecular weight of 405.48 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide is sourced from PubChem (CID 25493936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).