N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine

C22H32N4O3S — CID 91919095

IUPACN-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)CC(N(C)Cc2ccccc2)CCO3)cn1
InChIInChI=1S/C22H32N4O3S/c1-3-25-18-21(16-23-25)30(27,28)26-12-10-22(11-13-26)15-20(9-14-29-22)24(2)17-19-7-5-4-6-8-19/h4-8,16,18,20H,3,9-15,17H2,1-2H3
InChIKeyCNTXKBODBHTMQU-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.74
Rot. Bonds6

About N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine

N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine (PubChem CID 91919095) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
PubChem CID91919095
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)CC(N(C)Cc2ccccc2)CCO3)cn1
InChIInChI=1S/C22H32N4O3S/c1-3-25-18-21(16-23-25)30(27,28)26-12-10-22(11-13-26)15-20(9-14-29-22)24(2)17-19-7-5-4-6-8-19/h4-8,16,18,20H,3,9-15,17H2,1-2H3
InChIKeyCNTXKBODBHTMQU-UHFFFAOYSA-N
XLogP2.74
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-Benzylpyrazol-4-yl)sulfonyl-4-ethylpiperazine
CID 51099645
1-Methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole
CID 71860561
1-benzyl-4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6464932
N-Benzyl-N-methyl-N-{9-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-YL}amine
CID 91919096
1-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
CID 56914966
(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 164642245
N-[4-(4-fluorophenyl)oxan-4-yl]-1-methylpyrazole-4-sulfonamide
CID 56793692
9-(1-Ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
CID 91924091
4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-1-(oxan-4-yl)pyrazole
CID 99819120
4-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-1-(oxan-4-yl)pyrazole
CID 99819121
2-(3-Fluorophenyl)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonylpiperazine
CID 120764615
9-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
CID 124069055

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The IUPAC name of N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine (CID 91919095) is N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine is CCn1cc(S(=O)(=O)N2CCC3(CC2)CC(N(C)Cc2ccccc2)CCO3)cn1.
What is the InChIKey of N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The InChIKey is CNTXKBODBHTMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-3-25-18-21(16-23-25)30(27,28)26-12-10-22(11-13-26)15-20(9-14-29-22)24(2)17-19-7-5-4-6-8-19/h4-8,16,18,20H,3,9-15,17H2,1-2H3.
What are the key properties of N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine has a molecular weight of 432.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 91919095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).