methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate

C16H22N2O5S — CID 101364585

IUPACmethyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)cc2c1O[C@H](C)C2
InChIInChI=1S/C16H22N2O5S/c1-11-8-12-9-13(10-14(15(12)23-11)16(19)22-3)24(20,21)18-6-4-17(2)5-7-18/h9-11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyKRXLFRIJBNMKSH-LLVKDONJSA-N
MW354.43 g/mol
LogP0.73
Rot. Bonds3

About methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate

methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 101364585) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID101364585
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Namemethyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)cc2c1O[C@H](C)C2
InChIInChI=1S/C16H22N2O5S/c1-11-8-12-9-13(10-14(15(12)23-11)16(19)22-3)24(20,21)18-6-4-17(2)5-7-18/h9-11H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyKRXLFRIJBNMKSH-LLVKDONJSA-N
XLogP0.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperazine;hydrochloride
CID 119961912
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate
CID 67107392
methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate
CID 10784483
[1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119972287
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 79575723
methyl 2-methyl-6-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxylate
CID 155962435
methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate
CID 24535146
ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate
CID 98857279
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate (CID 101364585) is methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)cc2c1O[C@H](C)C2.
What is the InChIKey of methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate?
The InChIKey is KRXLFRIJBNMKSH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11-8-12-9-13(10-14(15(12)23-11)16(19)22-3)24(20,21)18-6-4-17(2)5-7-18/h9-11H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate?
methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 101364585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).