N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C26H30N4O4S — CID 57410693

IUPACN-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(CC2CCCO2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C26H30N4O4S/c1-19-17-29(18-23-7-4-16-34-23)14-15-30(19)26(31)21-9-11-22(12-10-21)28-35(32,33)24-8-2-5-20-6-3-13-27-25(20)24/h2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3/t19-,23?/m1/s1
InChIKeyLLWPJXQLUPZVBB-HWYAHNCWSA-N
MW494.62 g/mol
LogP3.36
Rot. Bonds6

About N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57410693) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57410693
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(CC2CCCO2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C26H30N4O4S/c1-19-17-29(18-23-7-4-16-34-23)14-15-30(19)26(31)21-9-11-22(12-10-21)28-35(32,33)24-8-2-5-20-6-3-13-27-25(20)24/h2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3/t19-,23?/m1/s1
InChIKeyLLWPJXQLUPZVBB-HWYAHNCWSA-N
XLogP3.36
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57410693) is N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C[C@@H]1CN(CC2CCCO2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LLWPJXQLUPZVBB-HWYAHNCWSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-19-17-29(18-23-7-4-16-34-23)14-15-30(19)26(31)21-9-11-22(12-10-21)28-35(32,33)24-8-2-5-20-6-3-13-27-25(20)24/h2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3/t19-,23?/m1/s1.
What are the key properties of N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 494.62 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).