methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate

C22H29N3O5S — CID 70055419

IUPACmethyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCNc1ccc(C(=O)OC)c(S(=O)(=O)c2ccc(OC)cc2)c1CN1CCN(C)CC1
InChIInChI=1S/C22H29N3O5S/c1-23-20-10-9-18(22(26)30-4)21(19(20)15-25-13-11-24(2)12-14-25)31(27,28)17-7-5-16(29-3)6-8-17/h5-10,23H,11-15H2,1-4H3
InChIKeyRYNAGDDOVXBTOR-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.10
Rot. Bonds7

About methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate

methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 70055419) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate
PubChem CID70055419
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Namemethyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCNc1ccc(C(=O)OC)c(S(=O)(=O)c2ccc(OC)cc2)c1CN1CCN(C)CC1
InChIInChI=1S/C22H29N3O5S/c1-23-20-10-9-18(22(26)30-4)21(19(20)15-25-13-11-24(2)12-14-25)31(27,28)17-7-5-16(29-3)6-8-17/h5-10,23H,11-15H2,1-4H3
InChIKeyRYNAGDDOVXBTOR-UHFFFAOYSA-N
XLogP2.10
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate
CID 70052207
methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate
CID 70053888
2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 70052795
formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
2-methoxy-N-methyl-5-[3-(4-methylpiperazin-1-yl)propylsulfamoyl]benzamide
CID 99971694
methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate
CID 70052534
methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate
CID 10784483
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 4-methoxy-2-(morpholin-4-ylmethyl)benzoate
CID 67322163
3-chloro-5-methoxy-1-(4-methoxyphenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
CID 142973250
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 70055419) is methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate is CNc1ccc(C(=O)OC)c(S(=O)(=O)c2ccc(OC)cc2)c1CN1CCN(C)CC1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The InChIKey is RYNAGDDOVXBTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-23-20-10-9-18(22(26)30-4)21(19(20)15-25-13-11-24(2)12-14-25)31(27,28)17-7-5-16(29-3)6-8-17/h5-10,23H,11-15H2,1-4H3.
What are the key properties of methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate?
methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 447.56 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 70055419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).