methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride

C18H27ClN2O4S — CID 119987849

IUPACmethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)c(C)c1.Cl
InChIInChI=1S/C18H26N2O4S.ClH/c1-13-11-15(18(21)24-2)5-6-17(13)25(22,23)20-9-7-16(8-10-20)19-12-14-3-4-14;/h5-6,11,14,16,19H,3-4,7-10,12H2,1-2H3;1H
InChIKeyDZVXHZWYGOKREZ-UHFFFAOYSA-N
MW402.94 g/mol
LogP2.36
Rot. Bonds6

About methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride

methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride (PubChem CID 119987849) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
PubChem CID119987849
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Namemethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)c(C)c1.Cl
InChIInChI=1S/C18H26N2O4S.ClH/c1-13-11-15(18(21)24-2)5-6-17(13)25(22,23)20-9-7-16(8-10-20)19-12-14-3-4-14;/h5-6,11,14,16,19H,3-4,7-10,12H2,1-2H3;1H
InChIKeyDZVXHZWYGOKREZ-UHFFFAOYSA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
1-(4-bromo-2-methylphenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120711384
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
CID 119987926
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
N-(cyclopropylmethyl)-1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-4-amine
CID 86784647

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride?
The IUPAC name of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride (CID 119987849) is methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CCC(NCC3CC3)CC2)c(C)c1.Cl.
What is the InChIKey of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride?
The InChIKey is DZVXHZWYGOKREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S.ClH/c1-13-11-15(18(21)24-2)5-6-17(13)25(22,23)20-9-7-16(8-10-20)19-12-14-3-4-14;/h5-6,11,14,16,19H,3-4,7-10,12H2,1-2H3;1H.
What are the key properties of methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride?
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride has a molecular weight of 402.94 g/mol, XLogP of 2.36, 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]sulfonyl-3-methylbenzoate;hydrochloride is sourced from PubChem (CID 119987849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).