N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide

C20H25FN2O4S2 — CID 138572064

About N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide

N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide (PubChem CID 138572064) has the molecular formula C20H25FN2O4S2 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide
• PubChem CID: 138572064
• Molecular Formula: C20H25FN2O4S2
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.12
• IUPAC Name: N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide
• SMILES: CC(C)(O)c1csc(S(=O)(=O)NC(O)Nc2c3c(c(F)c4c2CCC4)CCC3)c1
• InChI: InChI=1S/C20H25FN2O4S2/c1-20(2,25)11-9-16(28-10-11)29(26,27)23-19(24)22-18-14-7-3-5-12(14)17(21)13-6-4-8-15(13)18/h9-10,19,22-25H,3-8H2,1-2H3
• InChIKey: MHOMMJHMBKWTLW-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide?

The IUPAC name of N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide (CID 138572064) is N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide.

What is the SMILES notation for N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide?

The canonical SMILES for N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide is CC(C)(O)c1csc(S(=O)(=O)NC(O)Nc2c3c(c(F)c4c2CCC4)CCC3)c1.

What is the InChIKey of N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide?

The InChIKey is MHOMMJHMBKWTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S2/c1-20(2,25)11-9-16(28-10-11)29(26,27)23-19(24)22-18-14-7-3-5-12(14)17(21)13-6-4-8-15(13)18/h9-10,19,22-25H,3-8H2,1-2H3.

What are the key properties of N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide?

N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide has a molecular weight of 440.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 138572064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).