1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

C18H31NO5S — CID 101054642

IUPAC1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OCC(=O)O3)C2(C)C
InChIInChI=1S/C18H31NO5S/c1-12(2)19(13(3)4)25(21,22)11-17-8-7-14(16(17,5)6)9-18(17)23-10-15(20)24-18/h12-14H,7-11H2,1-6H3/t14-,17+,18-/m1/s1
InChIKeyHTYQAYBLRGLWTG-FHLIZLRMSA-N
MW373.52 g/mol
LogP2.53
Rot. Bonds5

About 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (PubChem CID 101054642) has the molecular formula C18H31NO5S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
PubChem CID101054642
Molecular FormulaC18H31NO5S
Molecular Weight373.52 g/mol
Exact Mass373.19
IUPAC Name1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OCC(=O)O3)C2(C)C
InChIInChI=1S/C18H31NO5S/c1-12(2)19(13(3)4)25(21,22)11-17-8-7-14(16(17,5)6)9-18(17)23-10-15(20)24-18/h12-14H,7-11H2,1-6H3/t14-,17+,18-/m1/s1
InChIKeyHTYQAYBLRGLWTG-FHLIZLRMSA-N
XLogP2.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-di(propan-2-yl)-1-[(4R)-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 10271567
N,N-di(propan-2-yl)-1-[(1'S,2S,4S,4'R)-4,7',7'-trimethyl-5-oxo-4-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 101054650
1-[(5R)-7',7'-dimethyl-4-oxo-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10273180
1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 11762146
1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-dimethylmethanesulfonamide
CID 10854118
lithium;1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-di(propan-2-yl)methanesulfonamide;1-[2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;4-methanidylmorpholine
CID 158588954
1-[2-(aminomethyl)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide;1-bromo-2-(2-bromoethoxy)ethane;1-[(2S)-2-hydroxy-7,7-dimethyl-2-(morpholin-4-ylmethyl)-1-bicyclo[2.2.1]heptanyl]-N,N-di(propan-2-yl)methanesulfonamide
CID 157151062
S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 10530875
S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 10602934
(1'R,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
CID 98573353
1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
CID 88706988
N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 74033664

Frequently Asked Questions

What is the IUPAC name of 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The IUPAC name of 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (CID 101054642) is 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The canonical SMILES for 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OCC(=O)O3)C2(C)C.
What is the InChIKey of 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The InChIKey is HTYQAYBLRGLWTG-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H31NO5S/c1-12(2)19(13(3)4)25(21,22)11-17-8-7-14(16(17,5)6)9-18(17)23-10-15(20)24-18/h12-14H,7-11H2,1-6H3/t14-,17+,18-/m1/s1.
What are the key properties of 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'S,2R,4'R)-7',7'-dimethyl-4-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is sourced from PubChem (CID 101054642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).