N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H30N4O5S — CID 59634756

IUPACN-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCOc1cc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)ccc1O
InChIInChI=1S/C29H30N4O5S/c1-2-38-26-19-21(8-13-25(26)34)20-32-15-17-33(18-16-32)29(35)23-9-11-24(12-10-23)31-39(36,37)27-7-3-5-22-6-4-14-30-28(22)27/h3-14,19,31,34H,2,15-18,20H2,1H3
InChIKeyHSOLOAYHDOIYEW-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.10
Rot. Bonds8

About N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634756) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634756
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC NameN-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCOc1cc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)ccc1O
InChIInChI=1S/C29H30N4O5S/c1-2-38-26-19-21(8-13-25(26)34)20-32-15-17-33(18-16-32)29(35)23-9-11-24(12-10-23)31-39(36,37)27-7-3-5-22-6-4-14-30-28(22)27/h3-14,19,31,34H,2,15-18,20H2,1H3
InChIKeyHSOLOAYHDOIYEW-UHFFFAOYSA-N
XLogP4.10
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634756) is N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CCOc1cc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)ccc1O.
What is the InChIKey of N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is HSOLOAYHDOIYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-2-38-26-19-21(8-13-25(26)34)20-32-15-17-33(18-16-32)29(35)23-9-11-24(12-10-23)31-39(36,37)27-7-3-5-22-6-4-14-30-28(22)27/h3-14,19,31,34H,2,15-18,20H2,1H3.
What are the key properties of N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 546.65 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).