N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide

C31H47N3O6S — CID 54614845

About N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide

N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 54614845) has the molecular formula C31H47N3O6S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide
• PubChem CID: 54614845
• Molecular Formula: C31H47N3O6S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.32
• IUPAC Name: N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25-,30-/m1/s1
• InChIKey: HYZLHQOJAWWHRH-SFOWLQBLSA-N
• XLogP: 4.18
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide?

The IUPAC name of N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide (CID 54614845) is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide.

What is the SMILES notation for N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide?

The canonical SMILES for N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide?

The InChIKey is HYZLHQOJAWWHRH-SFOWLQBLSA-N. The full InChI is InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25-,30-/m1/s1.

What are the key properties of N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide?

N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 589.80 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 54614845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).