1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride

C20H31ClN2O4S — CID 119622483

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccc(S(=O)(=O)CC(C)C(=O)N2CCC(NCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C20H30N2O4S.ClH/c1-15(14-27(24,25)19-7-5-18(26-2)6-8-19)20(23)22-11-9-17(10-12-22)21-13-16-3-4-16;/h5-8,15-17,21H,3-4,9-14H2,1-2H3;1H
InChIKeyYFEYIVMFHCMQMY-UHFFFAOYSA-N
MW431.00 g/mol
LogP2.52
Rot. Bonds8

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride (PubChem CID 119622483) has the molecular formula C20H31ClN2O4S and a molecular weight of 431.00 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride
PubChem CID119622483
Molecular FormulaC20H31ClN2O4S
Molecular Weight431.00 g/mol
Exact Mass430.17
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccc(S(=O)(=O)CC(C)C(=O)N2CCC(NCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C20H30N2O4S.ClH/c1-15(14-27(24,25)19-7-5-18(26-2)6-8-19)20(23)22-11-9-17(10-12-22)21-13-16-3-4-16;/h5-8,15-17,21H,3-4,9-14H2,1-2H3;1H
InChIKeyYFEYIVMFHCMQMY-UHFFFAOYSA-N
XLogP2.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 119621716
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119623179
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 120656682
(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 124589413
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide;hydrochloride
CID 119623383
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(3-methoxyphenyl)methoxy]propan-1-one;hydrochloride
CID 119623387
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 119624500
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119622420
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-4-sulfonamide;hydrochloride
CID 119625024
4-methoxy-N-[1-(2-phenoxypropanoyl)piperidin-4-yl]benzenesulfonamide
CID 50823767
3-cyclohexyl-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119623980
2-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119563255

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride (CID 119622483) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride is COc1ccc(S(=O)(=O)CC(C)C(=O)N2CCC(NCC3CC3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride?
The InChIKey is YFEYIVMFHCMQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S.ClH/c1-15(14-27(24,25)19-7-5-18(26-2)6-8-19)20(23)22-11-9-17(10-12-22)21-13-16-3-4-16;/h5-8,15-17,21H,3-4,9-14H2,1-2H3;1H.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride has a molecular weight of 431.00 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 119622483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).