(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide

C24H31N3O6S — CID 125084940

IUPAC(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-5-21(24(28)25-16(2)18-11-10-17-8-6-7-9-19(17)14-18)26(34(4,31)32)22-15-20(27(29)30)12-13-23(22)33-3/h10-16,21H,5-9H2,1-4H3,(H,25,28)/t16-,21-/m1/s1
InChIKeyQWLHVTGYUDQILM-IIBYNOLFSA-N
MW489.59 g/mol
LogP3.90
Rot. Bonds9

About (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide

(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide (PubChem CID 125084940) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
PubChem CID125084940
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-5-21(24(28)25-16(2)18-11-10-17-8-6-7-9-19(17)14-18)26(34(4,31)32)22-15-20(27(29)30)12-13-23(22)33-3/h10-16,21H,5-9H2,1-4H3,(H,25,28)/t16-,21-/m1/s1
InChIKeyQWLHVTGYUDQILM-IIBYNOLFSA-N
XLogP3.90
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.90
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

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190903
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125083696
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 125078744
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125080157
(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190723
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125063750
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125084855
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132670506
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125077340
(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 125085283
4-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190928

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The IUPAC name of (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide (CID 125084940) is (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The canonical SMILES for (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide is CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The InChIKey is QWLHVTGYUDQILM-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-5-21(24(28)25-16(2)18-11-10-17-8-6-7-9-19(17)14-18)26(34(4,31)32)22-15-20(27(29)30)12-13-23(22)33-3/h10-16,21H,5-9H2,1-4H3,(H,25,28)/t16-,21-/m1/s1.
What are the key properties of (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
(2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide has a molecular weight of 489.59 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide is sourced from PubChem (CID 125084940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).