(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

C20H25N3O6S — CID 125059430

IUPAC(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCOc1ccccc1[C@H](C)NC(=O)[C@H](C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-13-10-11-16(23(25)26)12-18(13)22(30(5,27)28)15(3)20(24)21-14(2)17-8-6-7-9-19(17)29-4/h6-12,14-15H,1-5H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyCODKCKWGFGDKIO-GJZGRUSLSA-N
MW435.50 g/mol
LogP2.94
Rot. Bonds8

About (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (PubChem CID 125059430) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
PubChem CID125059430
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCOc1ccccc1[C@H](C)NC(=O)[C@H](C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-13-10-11-16(23(25)26)12-18(13)22(30(5,27)28)15(3)20(24)21-14(2)17-8-6-7-9-19(17)29-4/h6-12,14-15H,1-5H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyCODKCKWGFGDKIO-GJZGRUSLSA-N
XLogP2.94
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 125054340
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125044172
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044291
(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 125085219
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 125060507
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
N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132674254
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 41032124
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133202122

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (CID 125059430) is (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is COc1ccccc1[C@H](C)NC(=O)[C@H](C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The InChIKey is CODKCKWGFGDKIO-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-13-10-11-16(23(25)26)12-18(13)22(30(5,27)28)15(3)20(24)21-14(2)17-8-6-7-9-19(17)29-4/h6-12,14-15H,1-5H3,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide has a molecular weight of 435.50 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is sourced from PubChem (CID 125059430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).