methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride

C17H25ClN2O4S — CID 119987530

IUPACmethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C17H24N2O4S.ClH/c1-23-17(20)14-4-6-16(7-5-14)24(21,22)19-10-8-15(9-11-19)18-12-13-2-3-13;/h4-7,13,15,18H,2-3,8-12H2,1H3;1H
InChIKeyBGLLCKCAFILJPA-UHFFFAOYSA-N
MW388.92 g/mol
LogP2.05
Rot. Bonds6

About methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119987530) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119987530
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Namemethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C17H24N2O4S.ClH/c1-23-17(20)14-4-6-16(7-5-14)24(21,22)19-10-8-15(9-11-19)18-12-13-2-3-13;/h4-7,13,15,18H,2-3,8-12H2,1H3;1H
InChIKeyBGLLCKCAFILJPA-UHFFFAOYSA-N
XLogP2.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide
CID 119987844
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
N-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylphenyl]propanamide
CID 119987555
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
N-(cyclopropylmethyl)-1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987701
N-[5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-2-fluorophenyl]acetamide;hydrochloride
CID 119987931
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-2-methylbenzamide
CID 119987776
N-(cyclopropylmethyl)-1-naphthalen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119987587

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119987530) is methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)cc1.Cl.
What is the InChIKey of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is BGLLCKCAFILJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S.ClH/c1-23-17(20)14-4-6-16(7-5-14)24(21,22)19-10-8-15(9-11-19)18-12-13-2-3-13;/h4-7,13,15,18H,2-3,8-12H2,1H3;1H.
What are the key properties of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 388.92 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119987530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).