(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C23H31N3O6S — CID 125085219

IUPAC(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCOc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C(C)C
InChIInChI=1S/C23H31N3O6S/c1-14(2)20-13-21(15(3)11-22(20)32-6)16(4)24-23(27)17(5)25(33(7,30)31)18-9-8-10-19(12-18)26(28)29/h8-14,16-17H,1-7H3,(H,24,27)/t16-,17+/m1/s1
InChIKeyRHDVBXFWYOGHCZ-SJORKVTESA-N
MW477.58 g/mol
LogP4.07
Rot. Bonds9

About (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide

(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 125085219) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID125085219
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCOc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C(C)C
InChIInChI=1S/C23H31N3O6S/c1-14(2)20-13-21(15(3)11-22(20)32-6)16(4)24-23(27)17(5)25(33(7,30)31)18-9-8-10-19(12-18)26(28)29/h8-14,16-17H,1-7H3,(H,24,27)/t16-,17+/m1/s1
InChIKeyRHDVBXFWYOGHCZ-SJORKVTESA-N
XLogP4.07
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.07
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

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125084269
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 133217410
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125082582
N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132670545
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 133186442
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044091
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125059418
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 133217428
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125085735
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 125060507

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 125085219) is (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide is COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C(C)C.
What is the InChIKey of (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is RHDVBXFWYOGHCZ-SJORKVTESA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-14(2)20-13-21(15(3)11-22(20)32-6)16(4)24-23(27)17(5)25(33(7,30)31)18-9-8-10-19(12-18)26(28)29/h8-14,16-17H,1-7H3,(H,24,27)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 477.58 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 125085219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).