N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H29N3O4S — CID 78427634

IUPACN-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H29N3O4S/c1-2-21-7-3-4-10-25(21)29(34)16-19-32(20-17-29)28(33)23-12-14-24(15-13-23)31-37(35,36)26-11-5-8-22-9-6-18-30-27(22)26/h3-15,18,31,34H,2,16-17,19-20H2,1H3
InChIKeyJVWIAPGPYFHAKO-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.72
Rot. Bonds6

About N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 78427634) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID78427634
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC NameN-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H29N3O4S/c1-2-21-7-3-4-10-25(21)29(34)16-19-32(20-17-29)28(33)23-12-14-24(15-13-23)31-37(35,36)26-11-5-8-22-9-6-18-30-27(22)26/h3-15,18,31,34H,2,16-17,19-20H2,1H3
InChIKeyJVWIAPGPYFHAKO-UHFFFAOYSA-N
XLogP4.72
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 78427634) is N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CCc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is JVWIAPGPYFHAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-2-21-7-3-4-10-25(21)29(34)16-19-32(20-17-29)28(33)23-12-14-24(15-13-23)31-37(35,36)26-11-5-8-22-9-6-18-30-27(22)26/h3-15,18,31,34H,2,16-17,19-20H2,1H3.
What are the key properties of N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 515.64 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 78427634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).