(1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine

C21H30N4O3S — CID 118302811

IUPAC(1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C21H30N4O3S/c1-24-14-18(13-23-24)29(26,27)25-10-8-21(9-11-25,16-28-2)15-22-20-12-19(20)17-6-4-3-5-7-17/h3-7,13-14,19-20,22H,8-12,15-16H2,1-2H3/t19?,20-/m1/s1
InChIKeyOZAONMXVFGFFDB-GFOWMXPYSA-N
MW418.56 g/mol
LogP1.98
Rot. Bonds8

About (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine

(1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 118302811) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Name(1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID118302811
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name(1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C21H30N4O3S/c1-24-14-18(13-23-24)29(26,27)25-10-8-21(9-11-25,16-28-2)15-22-20-12-19(20)17-6-4-3-5-7-17/h3-7,13-14,19-20,22H,8-12,15-16H2,1-2H3/t19?,20-/m1/s1
InChIKeyOZAONMXVFGFFDB-GFOWMXPYSA-N
XLogP1.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-1H-pyrazole-4-sulfonic acid 3-(3-benzyl-pyrrolidin-3-yl)benzylamide
CID 56836106
N-[[3-(1-amino-3-phenylpropan-2-yl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 56836670
1-methyl-N-[[3-(1-morpholin-4-yl-3-phenylpropan-2-yl)phenyl]methyl]pyrazole-4-sulfonamide
CID 56836673
trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 127030986
US9994546, Example 100
CID 118297943
US9670210, Example 116 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-3-yl)sulfonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302818
US9670210, Example 115 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-5-yl)sulfonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302862
1-ethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6470517
1-ethyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-pyrazole-4-sulfonamide
CID 56912861
1-ethyl-N-(1-hydroxy-3-phenylpropan-2-yl)pyrazole-4-sulfonamide
CID 75387058
3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-phenylpiperidine
CID 72887179
1-ethyl-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-sulfonamide
CID 16673861

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine (CID 118302811) is (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is OZAONMXVFGFFDB-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-24-14-18(13-23-24)29(26,27)25-10-8-21(9-11-25,16-28-2)15-22-20-12-19(20)17-6-4-3-5-7-17/h3-7,13-14,19-20,22H,8-12,15-16H2,1-2H3/t19?,20-/m1/s1.
What are the key properties of (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
(1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 418.56 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[4-(methoxymethyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 118302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).