N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine

C23H34N4O3S — CID 91919096

IUPACN-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)CC(N(C)Cc1ccccc1)CCO2
InChIInChI=1S/C23H34N4O3S/c1-18-22(19(2)26(4)24-18)31(28,29)27-13-11-23(12-14-27)16-21(10-15-30-23)25(3)17-20-8-6-5-7-9-20/h5-9,21H,10-17H2,1-4H3
InChIKeyWMZFLNYYDKSVCX-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.87
Rot. Bonds5

About N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine

N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine (PubChem CID 91919096) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
PubChem CID91919096
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC NameN-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)CC(N(C)Cc1ccccc1)CCO2
InChIInChI=1S/C23H34N4O3S/c1-18-22(19(2)26(4)24-18)31(28,29)27-13-11-23(12-14-27)16-21(10-15-30-23)25(3)17-20-8-6-5-7-9-20/h5-9,21H,10-17H2,1-4H3
InChIKeyWMZFLNYYDKSVCX-UHFFFAOYSA-N
XLogP2.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US9156811, Ddd99820
CID 58561195
US9156811, Ddd100168
CID 117905417
4-(3-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undec-9-YL (1,3,5-trimethyl-1H-pyrazol-4-YL) sulfone
CID 91924092
4-{[5-(Benzenesulfonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]methyl}morpholine
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{3-benzyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanol
CID 45202927
N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919095
1-{4-[Benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-YL}-3-(3,5-dimethyl-1H-pyrazol-1-YL)propan-1-one
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1-methyl-3,5-dimethyl-4-[(R)-2-phenyl-4-morpholinylsulfonyl]pyrazole
CID 97355045
1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 99762106
(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 164642245
4-[1-[(2-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 8668012
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The IUPAC name of N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine (CID 91919096) is N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)CC(N(C)Cc1ccccc1)CCO2.
What is the InChIKey of N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The InChIKey is WMZFLNYYDKSVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-18-22(19(2)26(4)24-18)31(28,29)27-13-11-23(12-14-27)16-21(10-15-30-23)25(3)17-20-8-6-5-7-9-20/h5-9,21H,10-17H2,1-4H3.
What are the key properties of N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine has a molecular weight of 446.62 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 91919096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).