(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide

C20H25NO6S — CID 11486607

IUPAC(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide
SMILESCOc1ccc(CO[C@@H](CCS(=O)(=O)c2ccccc2)C(=O)N(C)OC)cc1
InChIInChI=1S/C20H25NO6S/c1-21(26-3)20(22)19(27-15-16-9-11-17(25-2)12-10-16)13-14-28(23,24)18-7-5-4-6-8-18/h4-12,19H,13-15H2,1-3H3/t19-/m0/s1
InChIKeyKPHFBKWBLRFFTE-IBGZPJMESA-N
MW407.49 g/mol
LogP2.46
Rot. Bonds10

About (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide

(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide (PubChem CID 11486607) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide
PubChem CID11486607
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide
SMILESCOc1ccc(CO[C@@H](CCS(=O)(=O)c2ccccc2)C(=O)N(C)OC)cc1
InChIInChI=1S/C20H25NO6S/c1-21(26-3)20(22)19(27-15-16-9-11-17(25-2)12-10-16)13-14-28(23,24)18-7-5-4-6-8-18/h4-12,19H,13-15H2,1-3H3/t19-/m0/s1
InChIKeyKPHFBKWBLRFFTE-IBGZPJMESA-N
XLogP2.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide (CID 11486607) is (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide is COc1ccc(CO[C@@H](CCS(=O)(=O)c2ccccc2)C(=O)N(C)OC)cc1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide?
The InChIKey is KPHFBKWBLRFFTE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO6S/c1-21(26-3)20(22)19(27-15-16-9-11-17(25-2)12-10-16)13-14-28(23,24)18-7-5-4-6-8-18/h4-12,19H,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide?
(2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide has a molecular weight of 407.49 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-N-methoxy-2-[(4-methoxyphenyl)methoxy]-N-methylbutanamide is sourced from PubChem (CID 11486607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).