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

C18H26N2O4S — CID 119987827

IUPACmethyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(NCC3CC3)CC2)c1
InChIInChI=1S/C18H26N2O4S/c1-13-3-6-15(18(21)24-2)11-17(13)25(22,23)20-9-7-16(8-10-20)19-12-14-4-5-14/h3,6,11,14,16,19H,4-5,7-10,12H2,1-2H3
InChIKeyFQAUWDYHDCUIST-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.93
Rot. Bonds6

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

methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate (PubChem CID 119987827) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
PubChem CID119987827
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Namemethyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(NCC3CC3)CC2)c1
InChIInChI=1S/C18H26N2O4S/c1-13-3-6-15(18(21)24-2)11-17(13)25(22,23)20-9-7-16(8-10-20)19-12-14-4-5-14/h3,6,11,14,16,19H,4-5,7-10,12H2,1-2H3
InChIKeyFQAUWDYHDCUIST-UHFFFAOYSA-N
XLogP1.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
N-(cyclopropylmethyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119987410
methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
CID 119987926
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
1-(4-bromo-2-methylphenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120711384
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate?
The IUPAC name of methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate (CID 119987827) is methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(NCC3CC3)CC2)c1.
What is the InChIKey of methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate?
The InChIKey is FQAUWDYHDCUIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13-3-6-15(18(21)24-2)11-17(13)25(22,23)20-9-7-16(8-10-20)19-12-14-4-5-14/h3,6,11,14,16,19H,4-5,7-10,12H2,1-2H3.
What are the key properties of methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate?
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate has a molecular weight of 366.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate is sourced from PubChem (CID 119987827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).