methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide

C33H55N5O9S — CID 158528785

IUPACmethane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide
SMILESC.C.C.CC(C)(C)OC(=O)N1CCN(c2ccccc2OCC(=O)O)CC1.CS(=O)(=O)NC(=O)COc1ccccc1N1CCNCC1
InChIInChI=1S/C17H24N2O5.C13H19N3O4S.3CH4/c1-17(2,3)24-16(22)19-10-8-18(9-11-19)13-6-4-5-7-14(13)23-12-15(20)21;1-21(18,19)15-13(17)10-20-12-5-3-2-4-11(12)16-8-6-14-7-9-16;;;/h4-7H,8-12H2,1-3H3,(H,20,21);2-5,14H,6-10H2,1H3,(H,15,17);3*1H4
InChIKeyHNCNFIWRYVENNB-UHFFFAOYSA-N
MW697.90 g/mol
LogP3.67
Rot. Bonds9

About methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide

methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide (PubChem CID 158528785) has the molecular formula C33H55N5O9S and a molecular weight of 697.90 g/mol. Its IUPAC name is methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide.

Molecular Properties

Compound Namemethane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide
PubChem CID158528785
Molecular FormulaC33H55N5O9S
Molecular Weight697.90 g/mol
Exact Mass697.37
IUPAC Namemethane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide
SMILESC.C.C.CC(C)(C)OC(=O)N1CCN(c2ccccc2OCC(=O)O)CC1.CS(=O)(=O)NC(=O)COc1ccccc1N1CCNCC1
InChIInChI=1S/C17H24N2O5.C13H19N3O4S.3CH4/c1-17(2,3)24-16(22)19-10-8-18(9-11-19)13-6-4-5-7-14(13)23-12-15(20)21;1-21(18,19)15-13(17)10-20-12-5-3-2-4-11(12)16-8-6-14-7-9-16;;;/h4-7H,8-12H2,1-3H3,(H,20,21);2-5,14H,6-10H2,1H3,(H,15,17);3*1H4
InChIKeyHNCNFIWRYVENNB-UHFFFAOYSA-N
XLogP3.67
TPSA167.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 4-[2-[2-(methanesulfonamido)-2-methylpropoxy]phenyl]piperazine-1-carboxylate
CID 18436785
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
2-[2-(azepan-1-yl)phenoxy]acetic acid
CID 79694156
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
4-[2-[2-(methanesulfonamido)propoxy]phenyl]piperazine-1-carboxylic acid
CID 18436761

Frequently Asked Questions

What is the IUPAC name of methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide?
The IUPAC name of methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide (CID 158528785) is methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide.
What is the SMILES notation for methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide?
The canonical SMILES for methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide is C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccccc2OCC(=O)O)CC1.CS(=O)(=O)NC(=O)COc1ccccc1N1CCNCC1.
What is the InChIKey of methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide?
The InChIKey is HNCNFIWRYVENNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5.C13H19N3O4S.3CH4/c1-17(2,3)24-16(22)19-10-8-18(9-11-19)13-6-4-5-7-14(13)23-12-15(20)21;1-21(18,19)15-13(17)10-20-12-5-3-2-4-11(12)16-8-6-14-7-9-16;;;/h4-7H,8-12H2,1-3H3,(H,20,21);2-5,14H,6-10H2,1H3,(H,15,17);3*1H4.
What are the key properties of methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide?
methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide has a molecular weight of 697.90 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide is sourced from PubChem (CID 158528785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).