N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

C20H27ClN6O5S — CID 110164303

IUPACN-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESC[C@]1(O)COC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)C[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C20H27ClN6O5S/c1-19(29)13-32-20(11-16(19)24-33(2,30)31)7-9-26(10-8-20)17(28)12-27-23-18(22-25-27)14-3-5-15(21)6-4-14/h3-6,16,24,29H,7-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyRZBZVSLNNHQAHF-LPHOPBHVSA-N
MW498.99 g/mol
LogP0.44
Rot. Bonds5

About N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (PubChem CID 110164303) has the molecular formula C20H27ClN6O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
PubChem CID110164303
Molecular FormulaC20H27ClN6O5S
Molecular Weight498.99 g/mol
Exact Mass498.15
IUPAC NameN-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESC[C@]1(O)COC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)C[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C20H27ClN6O5S/c1-19(29)13-32-20(11-16(19)24-33(2,30)31)7-9-26(10-8-20)17(28)12-27-23-18(22-25-27)14-3-5-15(21)6-4-14/h3-6,16,24,29H,7-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyRZBZVSLNNHQAHF-LPHOPBHVSA-N
XLogP0.44
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110164227
N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
CID 110164252
4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-N-ethylpiperazine-1-carboxamide
CID 78819339
N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 155987500
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 120818609
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 163313170
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 1458013
1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
CID 110124931
1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 133117520
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 78835314
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 78835628
1-(4-methylpiperidin-1-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
CID 860141

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (CID 110164303) is N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is C[C@]1(O)COC2(CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC2)C[C@@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The InChIKey is RZBZVSLNNHQAHF-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H27ClN6O5S/c1-19(29)13-32-20(11-16(19)24-33(2,30)31)7-9-26(10-8-20)17(28)12-27-23-18(22-25-27)14-3-5-15(21)6-4-14/h3-6,16,24,29H,7-13H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide has a molecular weight of 498.99 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is sourced from PubChem (CID 110164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).