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

C18H27ClN2O4S — CID 119987752

IUPACethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C18H26N2O4S.ClH/c1-2-24-18(21)15-5-7-17(8-6-15)25(22,23)20-11-9-16(10-12-20)19-13-14-3-4-14;/h5-8,14,16,19H,2-4,9-13H2,1H3;1H
InChIKeyMBRCOVNXRSXMEM-UHFFFAOYSA-N
MW402.94 g/mol
LogP2.44
Rot. Bonds7

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

ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119987752) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119987752
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Nameethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C18H26N2O4S.ClH/c1-2-24-18(21)15-5-7-17(8-6-15)25(22,23)20-11-9-16(10-12-20)19-13-14-3-4-14;/h5-8,14,16,19H,2-4,9-13H2,1H3;1H
InChIKeyMBRCOVNXRSXMEM-UHFFFAOYSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide
CID 119987844
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
N-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylphenyl]propanamide
CID 119987555
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-2-methylbenzamide
CID 119987776
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
CID 8749511
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
N-(cyclopropylmethyl)-1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987701
ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 46443403
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119987752) is ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)cc1.Cl.
What is the InChIKey of ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is MBRCOVNXRSXMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S.ClH/c1-2-24-18(21)15-5-7-17(8-6-15)25(22,23)20-11-9-16(10-12-20)19-13-14-3-4-14;/h5-8,14,16,19H,2-4,9-13H2,1H3;1H.
What are the key properties of ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 402.94 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119987752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).