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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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).