[3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane

C39H59N4O4S2- — CID 156728117

IUPAC[3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane
SMILESCCCCCCCCCCOc1ccc(S(=O)(=O)c2cnc3ccc(S(C)(C)[O-])cc3c2N2CCCN(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C39H60N4O4S2/c1-4-5-6-7-8-9-10-14-30-47-33-16-18-34(19-17-33)49(45,46)38-32-40-37-21-20-35(48(2,3)44)31-36(37)39(38)43-25-15-24-42(28-29-43)27-26-41-22-12-11-13-23-41/h16-21,31-32,44H,4-15,22-30H2,1-3H3/p-1
InChIKeyDNGYXTLFGBEQBV-UHFFFAOYSA-M
MW712.06 g/mol
LogP8.14
Rot. Bonds17

About [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane

[3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane (PubChem CID 156728117) has the molecular formula C39H59N4O4S2- and a molecular weight of 712.06 g/mol. Its IUPAC name is [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane.

Molecular Properties

Compound Name[3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane
PubChem CID156728117
Molecular FormulaC39H59N4O4S2-
Molecular Weight712.06 g/mol
Exact Mass711.40
IUPAC Name[3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane
SMILESCCCCCCCCCCOc1ccc(S(=O)(=O)c2cnc3ccc(S(C)(C)[O-])cc3c2N2CCCN(CCN3CCCCC3)CC2)cc1
InChIInChI=1S/C39H60N4O4S2/c1-4-5-6-7-8-9-10-14-30-47-33-16-18-34(19-17-33)49(45,46)38-32-40-37-21-20-35(48(2,3)44)31-36(37)39(38)43-25-15-24-42(28-29-43)27-26-41-22-12-11-13-23-41/h16-21,31-32,44H,4-15,22-30H2,1-3H3/p-1
InChIKeyDNGYXTLFGBEQBV-UHFFFAOYSA-M
XLogP8.14
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.06
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol
CID 156683760
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-methylpiperazin-1-yl)quinoline
CID 16807376
3-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylpiperazin-1-yl)-6-methoxyquinoline
CID 16807335
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 7184120
3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline
CID 20882619
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560130
6,7-dimethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline
CID 16807387
4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinoline
CID 16807320
3-(2,5-difluoro-4-icosoxyphenyl)sulfonyl-4-[4-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-6-methoxyquinoline
CID 161170724
3-(4-ethoxyphenyl)sulfonyl-4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-[(S)-methylsulfinyl]quinoline
CID 156683806
4-[6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-yl]morpholine
CID 20882596
3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560242

Frequently Asked Questions

What is the IUPAC name of [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane?
The IUPAC name of [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane (CID 156728117) is [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane.
What is the SMILES notation for [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane?
The canonical SMILES for [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane is CCCCCCCCCCOc1ccc(S(=O)(=O)c2cnc3ccc(S(C)(C)[O-])cc3c2N2CCCN(CCN3CCCCC3)CC2)cc1.
What is the InChIKey of [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane?
The InChIKey is DNGYXTLFGBEQBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H60N4O4S2/c1-4-5-6-7-8-9-10-14-30-47-33-16-18-34(19-17-33)49(45,46)38-32-40-37-21-20-35(48(2,3)44)31-36(37)39(38)43-25-15-24-42(28-29-43)27-26-41-22-12-11-13-23-41/h16-21,31-32,44H,4-15,22-30H2,1-3H3/p-1.
What are the key properties of [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane?
[3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane has a molecular weight of 712.06 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-decoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethyl)-1,4-diazepan-1-yl]quinolin-6-yl]-dimethyl-oxido-λ4-sulfane is sourced from PubChem (CID 156728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).