N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide

C23H31NO5S2 — CID 11648389

IUPACN-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C23H31NO5S2/c1-4-6-14-23(5-2)16-31(28,29)20-13-12-18(24-30(3,26)27)15-19(20)21(22(23)25)17-10-8-7-9-11-17/h7-13,15,21-22,24-25H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyGPOORQNDBRXXEY-DNVJHFABSA-N
MW465.64 g/mol
LogP3.92
Rot. Bonds7

About N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide

N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide (PubChem CID 11648389) has the molecular formula C23H31NO5S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide
PubChem CID11648389
Molecular FormulaC23H31NO5S2
Molecular Weight465.64 g/mol
Exact Mass465.16
IUPAC NameN-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C23H31NO5S2/c1-4-6-14-23(5-2)16-31(28,29)20-13-12-18(24-30(3,26)27)15-19(20)21(22(23)25)17-10-8-7-9-11-17/h7-13,15,21-22,24-25H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyGPOORQNDBRXXEY-DNVJHFABSA-N
XLogP3.92
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide (CID 11648389) is N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide?
The InChIKey is GPOORQNDBRXXEY-DNVJHFABSA-N. The full InChI is InChI=1S/C23H31NO5S2/c1-4-6-14-23(5-2)16-31(28,29)20-13-12-18(24-30(3,26)27)15-19(20)21(22(23)25)17-10-8-7-9-11-17/h7-13,15,21-22,24-25H,4-6,14,16H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide?
N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide has a molecular weight of 465.64 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]methanesulfonamide is sourced from PubChem (CID 11648389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).