methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate

C28H37N3O7S — CID 13277316

IUPACmethanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1.CS(=O)(=O)O
InChIInChI=1S/C27H33N3O4.CH4O3S/c1-19(2)28-25(31)18-29-14-16-30(17-15-29)26(32)21-10-12-22(13-11-21)34-27(33)24-9-5-7-20-6-3-4-8-23(20)24;1-5(2,3)4/h3-4,6,8,10-13,19,24H,5,7,9,14-18H2,1-2H3,(H,28,31);1H3,(H,2,3,4)
InChIKeyWXUVMQXIRSOLLW-UHFFFAOYSA-N
MW559.69 g/mol
LogP2.50
Rot. Bonds6

About methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate

methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 13277316) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID13277316
Molecular FormulaC28H37N3O7S
Molecular Weight559.69 g/mol
Exact Mass559.24
IUPAC Namemethanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1.CS(=O)(=O)O
InChIInChI=1S/C27H33N3O4.CH4O3S/c1-19(2)28-25(31)18-29-14-16-30(17-15-29)26(32)21-10-12-22(13-11-21)34-27(33)24-9-5-7-20-6-3-4-8-23(20)24;1-5(2,3)4/h3-4,6,8,10-13,19,24H,5,7,9,14-18H2,1-2H3,(H,28,31);1H3,(H,2,3,4)
InChIKeyWXUVMQXIRSOLLW-UHFFFAOYSA-N
XLogP2.50
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 13277315
2-[4-[4-(methylsulfamoyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18268795
2-[4-[4-(benzenesulfonylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55756331
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156848
N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 46557813
N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 94797188
2-(4-benzoylpiperazin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 84913276
N-(2,6-dimethylphenyl)-2-[4-[4-(2-methylpropoxy)benzoyl]piperazin-1-yl]acetamide
CID 9021597
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 39976733
[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate
CID 9022475
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
2-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 55519631

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 13277316) is methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate is CC(C)NC(=O)CN1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is WXUVMQXIRSOLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4.CH4O3S/c1-19(2)28-25(31)18-29-14-16-30(17-15-29)26(32)21-10-12-22(13-11-21)34-27(33)24-9-5-7-20-6-3-4-8-23(20)24;1-5(2,3)4/h3-4,6,8,10-13,19,24H,5,7,9,14-18H2,1-2H3,(H,28,31);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 559.69 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 13277316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).