methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride

C46H66Cl2N8O12S4 — CID 159965732

IUPACmethanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCN(S(C)(=O)=O)CC2)cc1.COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCNCC2)cc1.CS(=O)(=O)Cl.Cl
InChIInChI=1S/C23H32N4O6S2.C22H30N4O4S.CH3ClO2S.ClH/c1-24(13-14-25-15-17-26(18-16-25)34(3,29)30)35(31,32)27(22-7-5-4-6-8-22)19-20-9-11-21(12-10-20)23(28)33-2;1-24(16-17-25-14-12-23-13-15-25)31(28,29)26(21-6-4-3-5-7-21)18-19-8-10-20(11-9-19)22(27)30-2;1-5(2,3)4;/h4-12H,13-19H2,1-3H3;3-11,23H,12-18H2,1-2H3;1H3;1H
InChIKeyNKZQTHIFNUZROR-UHFFFAOYSA-N
MW1122.25 g/mol
LogP3.40
Rot. Bonds19

About methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride

methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride (PubChem CID 159965732) has the molecular formula C46H66Cl2N8O12S4 and a molecular weight of 1122.25 g/mol. Its IUPAC name is methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride
PubChem CID159965732
Molecular FormulaC46H66Cl2N8O12S4
Molecular Weight1122.25 g/mol
Exact Mass1120.31
IUPAC Namemethanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCN(S(C)(=O)=O)CC2)cc1.COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCNCC2)cc1.CS(=O)(=O)Cl.Cl
InChIInChI=1S/C23H32N4O6S2.C22H30N4O4S.CH3ClO2S.ClH/c1-24(13-14-25-15-17-26(18-16-25)34(3,29)30)35(31,32)27(22-7-5-4-6-8-22)19-20-9-11-21(12-10-20)23(28)33-2;1-24(16-17-25-14-12-23-13-15-25)31(28,29)26(21-6-4-3-5-7-21)18-19-8-10-20(11-9-19)22(27)30-2;1-5(2,3)4;/h4-12H,13-19H2,1-3H3;3-11,23H,12-18H2,1-2H3;1H3;1H
InChIKeyNKZQTHIFNUZROR-UHFFFAOYSA-N
XLogP3.40
TPSA223.87 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
CID 159567099
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
1-[4-[2-[[[4-[hydroxy(methoxy)methyl]phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-1-yl]ethanone
CID 126545807
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
CID 146221567
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
2-[1-acetyl-4-[2-[[[4-(hydrazinecarbonyl)phenyl]methyl-phenylsulfamoyl]-methylamino]ethyl]piperazin-2-yl]ethyl 4-[(N-[2-(4-acetylpiperazin-1-yl)ethyl-methylsulfamoyl]anilino)methyl]benzoate
CID 126545873
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
methyl 4-[(3-chloro-N-piperidin-4-ylsulfonylanilino)methyl]benzoate
CID 126507609
methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 126541190
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939

Frequently Asked Questions

What is the IUPAC name of methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride?
The IUPAC name of methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride (CID 159965732) is methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride.
What is the SMILES notation for methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride?
The canonical SMILES for methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride is COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCN(S(C)(=O)=O)CC2)cc1.COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N(C)CCN2CCNCC2)cc1.CS(=O)(=O)Cl.Cl.
What is the InChIKey of methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride?
The InChIKey is NKZQTHIFNUZROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S2.C22H30N4O4S.CH3ClO2S.ClH/c1-24(13-14-25-15-17-26(18-16-25)34(3,29)30)35(31,32)27(22-7-5-4-6-8-22)19-20-9-11-21(12-10-20)23(28)33-2;1-24(16-17-25-14-12-23-13-15-25)31(28,29)26(21-6-4-3-5-7-21)18-19-8-10-20(11-9-19)22(27)30-2;1-5(2,3)4;/h4-12H,13-19H2,1-3H3;3-11,23H,12-18H2,1-2H3;1H3;1H.
What are the key properties of methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride?
methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride has a molecular weight of 1122.25 g/mol, XLogP of 3.40, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonyl chloride;methyl 4-[(N-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]benzoate;methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate;hydrochloride is sourced from PubChem (CID 159965732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).