oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

C27H30N4O7S — CID 134404515

IUPACoxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OC3CCOCC3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H30N4O7S/c1-36-23-18-20(26(32)30-12-14-31(15-13-30)27(33)38-21-9-16-37-17-10-21)7-8-22(23)29-39(34,35)24-6-2-4-19-5-3-11-28-25(19)24/h2-8,11,18,21,29H,9-10,12-17H2,1H3
InChIKeyZQJYLLJRTMJVPD-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.12
Rot. Bonds6

About oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 134404515) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID134404515
Molecular FormulaC27H30N4O7S
Molecular Weight554.63 g/mol
Exact Mass554.18
IUPAC Nameoxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OC3CCOCC3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H30N4O7S/c1-36-23-18-20(26(32)30-12-14-31(15-13-30)27(33)38-21-9-16-37-17-10-21)7-8-22(23)29-39(34,35)24-6-2-4-19-5-3-11-28-25(19)24/h2-8,11,18,21,29H,9-10,12-17H2,1H3
InChIKeyZQJYLLJRTMJVPD-UHFFFAOYSA-N
XLogP3.12
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

oxolan-3-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634930
cyclopentyl 4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634947
oxolan-2-ylmethyl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59635187
oxolan-3-yl 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634750
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504938
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[2-methoxy-4-[4-(2-phenylpropyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505028
N-[4-[4-[[3-(cyclopentylmethoxy)-2-pyridinyl]methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 129042909
N-[4-[4-[(5-cyclopentyloxolan-3-yl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 129042703
N-[4-[4-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504817

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (CID 134404515) is oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is COc1cc(C(=O)N2CCN(C(=O)OC3CCOCC3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is ZQJYLLJRTMJVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-36-23-18-20(26(32)30-12-14-31(15-13-30)27(33)38-21-9-16-37-17-10-21)7-8-22(23)29-39(34,35)24-6-2-4-19-5-3-11-28-25(19)24/h2-8,11,18,21,29H,9-10,12-17H2,1H3.
What are the key properties of oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 554.63 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 134404515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).