(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide

C22H29N3O5S — CID 125044291

IUPAC(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-15(2)13-20(18-9-7-6-8-10-18)23-22(26)17(4)24(31(5,29)30)21-14-19(25(27)28)12-11-16(21)3/h6-12,14-15,17,20H,13H2,1-5H3,(H,23,26)/t17-,20+/m0/s1
InChIKeyXHBUANQINCMHSV-FXAWDEMLSA-N
MW447.56 g/mol
LogP3.96
Rot. Bonds9

About (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide (PubChem CID 125044291) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
PubChem CID125044291
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-15(2)13-20(18-9-7-6-8-10-18)23-22(26)17(4)24(31(5,29)30)21-14-19(25(27)28)12-11-16(21)3/h6-12,14-15,17,20H,13H2,1-5H3,(H,23,26)/t17-,20+/m0/s1
InChIKeyXHBUANQINCMHSV-FXAWDEMLSA-N
XLogP3.96
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.96
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

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125044172
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 93486515
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 92684542
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044204
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132669624
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
(2R)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 125049378
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 43907550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide (CID 125044291) is (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide is Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide?
The InChIKey is XHBUANQINCMHSV-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-15(2)13-20(18-9-7-6-8-10-18)23-22(26)17(4)24(31(5,29)30)21-14-19(25(27)28)12-11-16(21)3/h6-12,14-15,17,20H,13H2,1-5H3,(H,23,26)/t17-,20+/m0/s1.
What are the key properties of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide?
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide has a molecular weight of 447.56 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide is sourced from PubChem (CID 125044291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).