2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid

C25H29N3O5S2 — CID 70052795

IUPAC2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)c2sccc2CNc2c(CN3CCN(C)CC3)cccc2C(=O)O)cc1
InChIInChI=1S/C25H29N3O5S2/c1-27-11-13-28(14-12-27)17-19-4-3-5-22(24(29)30)23(19)26-16-18-10-15-34-25(18)35(31,32)21-8-6-20(33-2)7-9-21/h3-10,15,26H,11-14,16-17H2,1-2H3,(H,29,30)
InChIKeyXNXYJSJLMPIDCI-UHFFFAOYSA-N
MW515.66 g/mol
LogP3.65
Rot. Bonds9

About 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid

2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 70052795) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID70052795
Molecular FormulaC25H29N3O5S2
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC Name2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)c2sccc2CNc2c(CN3CCN(C)CC3)cccc2C(=O)O)cc1
InChIInChI=1S/C25H29N3O5S2/c1-27-11-13-28(14-12-27)17-19-4-3-5-22(24(29)30)23(19)26-16-18-10-15-34-25(18)35(31,32)21-8-6-20(33-2)7-9-21/h3-10,15,26H,11-14,16-17H2,1-2H3,(H,29,30)
InChIKeyXNXYJSJLMPIDCI-UHFFFAOYSA-N
XLogP3.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid with MolForge

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Related Compounds

methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 70055419
methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate
CID 70052534
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171010
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 53307233
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
2-[(4-but-2-ynoxyphenyl)sulfonylmethylamino]-3-[(4-methylpiperazin-1-yl)methyl]-5-phenylbenzoic acid
CID 139966676
1-[3-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862095
2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid
CID 70063315
3-methyl-N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]thiophene-2-carboxamide
CID 51114590
2-(4-methoxyphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 51327763

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 70052795) is 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid is COc1ccc(S(=O)(=O)c2sccc2CNc2c(CN3CCN(C)CC3)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is XNXYJSJLMPIDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-27-11-13-28(14-12-27)17-19-4-3-5-22(24(29)30)23(19)26-16-18-10-15-34-25(18)35(31,32)21-8-6-20(33-2)7-9-21/h3-10,15,26H,11-14,16-17H2,1-2H3,(H,29,30).
What are the key properties of 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 515.66 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)sulfonylthiophen-3-yl]methylamino]-3-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 70052795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).