(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide

C19H23N3O5S — CID 2237512

IUPAC(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C19H23N3O5S/c1-12-8-13(2)10-17(9-12)21(28(5,26)27)15(4)19(23)20-18-11-16(22(24)25)7-6-14(18)3/h6-11,15H,1-5H3,(H,20,23)/t15-/m0/s1
InChIKeyODGSIKSADAOYBG-HNNXBMFYSA-N
MW405.48 g/mol
LogP3.31
Rot. Bonds6

About (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 2237512) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID2237512
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C19H23N3O5S/c1-12-8-13(2)10-17(9-12)21(28(5,26)27)15(4)19(23)20-18-11-16(22(24)25)7-6-14(18)3/h6-11,15H,1-5H3,(H,20,23)/t15-/m0/s1
InChIKeyODGSIKSADAOYBG-HNNXBMFYSA-N
XLogP3.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.31
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)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 126413908
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132660136
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132673464
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2240637
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132671327
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 41032124
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 132670512
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350
N-(2-chloro-5-nitrophenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132670055
(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 126388442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide (CID 2237512) is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide is Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is ODGSIKSADAOYBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12-8-13(2)10-17(9-12)21(28(5,26)27)15(4)19(23)20-18-11-16(22(24)25)7-6-14(18)3/h6-11,15H,1-5H3,(H,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 405.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 2237512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).