(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide

C25H33N3O7S — CID 100583251

About (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide

(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 100583251) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
• PubChem CID: 100583251
• Molecular Formula: C25H33N3O7S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.20
• IUPAC Name: (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
• SMILES: CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C25H33N3O7S/c1-6-20(27(36(5,32)33)21-15-17(28(30)31)13-14-23(21)34-4)24(29)26-19-16-25(7-2,8-3)35-22-12-10-9-11-18(19)22/h9-15,19-20H,6-8,16H2,1-5H3,(H,26,29)/t19-,20+/m1/s1
• InChIKey: LZGGNNSTGZTPLF-UXHICEINSA-N
• XLogP: 4.35
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide?

The IUPAC name of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide (CID 100583251) is (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide.

What is the SMILES notation for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide?

The canonical SMILES for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide is CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide?

The InChIKey is LZGGNNSTGZTPLF-UXHICEINSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-6-20(27(36(5,32)33)21-15-17(28(30)31)13-14-23(21)34-4)24(29)26-19-16-25(7-2,8-3)35-22-12-10-9-11-18(19)22/h9-15,19-20H,6-8,16H2,1-5H3,(H,26,29)/t19-,20+/m1/s1.

What are the key properties of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide?

(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 519.62 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 100583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).