(2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide

C21H25ClN2O5S — CID 24655180

About (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide

(2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide (PubChem CID 24655180) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide
• PubChem CID: 24655180
• Molecular Formula: C21H25ClN2O5S
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.12
• IUPAC Name: (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide
• SMILES: CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2
• InChI: InChI=1S/C21H25ClN2O5S/c1-14(2)19(24-30(26,27)16-6-4-3-5-7-16)21(25)23-9-8-15-12-17(22)20-18(13-15)28-10-11-29-20/h3-7,12-14,19,24H,8-11H2,1-2H3,(H,23,25)/t19-/m0/s1
• InChIKey: NFXFABQSKXFKES-IBGZPJMESA-N
• XLogP: 2.77
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide (CID 24655180) is (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide?

The InChIKey is NFXFABQSKXFKES-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-14(2)19(24-30(26,27)16-6-4-3-5-7-16)21(25)23-9-8-15-12-17(22)20-18(13-15)28-10-11-29-20/h3-7,12-14,19,24H,8-11H2,1-2H3,(H,23,25)/t19-/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide?

(2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide has a molecular weight of 452.96 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 24655180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).