1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide

C20H29NO4S — CID 118984395

IUPAC1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide
SMILESCC(C(O)c1ccccc1)N(C)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C20H29NO4S/c1-14(18(23)15-8-6-5-7-9-15)21(4)26(24,25)13-20-11-10-16(12-17(20)22)19(20,2)3/h5-9,14,16,18,23H,10-13H2,1-4H3/t14?,16-,18?,20-/m1/s1
InChIKeyDMEGGTHGTDTORS-VDNMBPBJSA-N
MW379.52 g/mol
LogP2.77
Rot. Bonds6

About 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide

1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide (PubChem CID 118984395) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide
PubChem CID118984395
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide
SMILESCC(C(O)c1ccccc1)N(C)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C20H29NO4S/c1-14(18(23)15-8-6-5-7-9-15)21(4)26(24,25)13-20-11-10-16(12-17(20)22)19(20,2)3/h5-9,14,16,18,23H,10-13H2,1-4H3/t14?,16-,18?,20-/m1/s1
InChIKeyDMEGGTHGTDTORS-VDNMBPBJSA-N
XLogP2.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide?
The IUPAC name of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide (CID 118984395) is 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide is CC(C(O)c1ccccc1)N(C)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide?
The InChIKey is DMEGGTHGTDTORS-VDNMBPBJSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-14(18(23)15-8-6-5-7-9-15)21(4)26(24,25)13-20-11-10-16(12-17(20)22)19(20,2)3/h5-9,14,16,18,23H,10-13H2,1-4H3/t14?,16-,18?,20-/m1/s1.
What are the key properties of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide?
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide has a molecular weight of 379.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 118984395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).