N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide

C22H33NO5S — CID 90280600

IUPACN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide
SMILESC[C@H]1[C@H](NS(C)(=O)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C22H33NO5S/c1-13-17(23-29(5,27)28)12-18-21(2,3)7-6-8-22(18,4)19(13)20(26)14-9-15(24)11-16(25)10-14/h9-11,13,17-19,23-25H,6-8,12H2,1-5H3/t13-,17+,18-,19+,22-/m0/s1
InChIKeyWXTRXCWHKMWEKS-SIPHZTQZSA-N
MW423.58 g/mol
LogP3.69
Rot. Bonds4

About N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide

N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide (PubChem CID 90280600) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide
PubChem CID90280600
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC NameN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide
SMILESC[C@H]1[C@H](NS(C)(=O)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C22H33NO5S/c1-13-17(23-29(5,27)28)12-18-21(2,3)7-6-8-22(18,4)19(13)20(26)14-9-15(24)11-16(25)10-14/h9-11,13,17-19,23-25H,6-8,12H2,1-5H3/t13-,17+,18-,19+,22-/m0/s1
InChIKeyWXTRXCWHKMWEKS-SIPHZTQZSA-N
XLogP3.69
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide (CID 90280600) is N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide is C[C@H]1[C@H](NS(C)(=O)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide?
The InChIKey is WXTRXCWHKMWEKS-SIPHZTQZSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-13-17(23-29(5,27)28)12-18-21(2,3)7-6-8-22(18,4)19(13)20(26)14-9-15(24)11-16(25)10-14/h9-11,13,17-19,23-25H,6-8,12H2,1-5H3/t13-,17+,18-,19+,22-/m0/s1.
What are the key properties of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide?
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide has a molecular weight of 423.58 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 90280600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).