methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride

C41H55ClN8O8S2 — CID 160805703

IUPACmethyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)N2C[C@@H](C)N(C)[C@@H](C)C2)cc1.COC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)N2C[C@@H](C)N[C@@H](C)C2)cc1.Cl
InChIInChI=1S/C21H28N4O4S.C20H26N4O4S.ClH/c1-16-13-24(14-17(2)23(16)3)30(27,28)25(20-6-5-11-22-12-20)15-18-7-9-19(10-8-18)21(26)29-4;1-15-12-23(13-16(2)22-15)29(26,27)24(19-5-4-10-21-11-19)14-17-6-8-18(9-7-17)20(25)28-3;/h5-12,16-17H,13-15H2,1-4H3;4-11,15-16,22H,12-14H2,1-3H3;1H/t16-,17+;15-,16+;
InChIKeyLEBSWZDCCLLKPL-DLFQJMLQSA-N
MW887.53 g/mol
LogP4.37
Rot. Bonds12

About methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride

methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride (PubChem CID 160805703) has the molecular formula C41H55ClN8O8S2 and a molecular weight of 887.53 g/mol. Its IUPAC name is methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride
PubChem CID160805703
Molecular FormulaC41H55ClN8O8S2
Molecular Weight887.53 g/mol
Exact Mass886.33
IUPAC Namemethyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)N2C[C@@H](C)N(C)[C@@H](C)C2)cc1.COC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)N2C[C@@H](C)N[C@@H](C)C2)cc1.Cl
InChIInChI=1S/C21H28N4O4S.C20H26N4O4S.ClH/c1-16-13-24(14-17(2)23(16)3)30(27,28)25(20-6-5-11-22-12-20)15-18-7-9-19(10-8-18)21(26)29-4;1-15-12-23(13-16(2)22-15)29(26,27)24(19-5-4-10-21-11-19)14-17-6-8-18(9-7-17)20(25)28-3;/h5-12,16-17H,13-15H2,1-4H3;4-11,15-16,22H,12-14H2,1-3H3;1H/t16-,17+;15-,16+;
InChIKeyLEBSWZDCCLLKPL-DLFQJMLQSA-N
XLogP4.37
TPSA174.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride (CID 160805703) is methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride is COC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)N2C[C@@H](C)N(C)[C@@H](C)C2)cc1.COC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)N2C[C@@H](C)N[C@@H](C)C2)cc1.Cl.
What is the InChIKey of methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride?
The InChIKey is LEBSWZDCCLLKPL-DLFQJMLQSA-N. The full InChI is InChI=1S/C21H28N4O4S.C20H26N4O4S.ClH/c1-16-13-24(14-17(2)23(16)3)30(27,28)25(20-6-5-11-22-12-20)15-18-7-9-19(10-8-18)21(26)29-4;1-15-12-23(13-16(2)22-15)29(26,27)24(19-5-4-10-21-11-19)14-17-6-8-18(9-7-17)20(25)28-3;/h5-12,16-17H,13-15H2,1-4H3;4-11,15-16,22H,12-14H2,1-3H3;1H/t16-,17+;15-,16+;.
What are the key properties of methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride?
methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride has a molecular weight of 887.53 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 160805703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).