N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

C23H27N5O3S2 — CID 87579353

IUPACN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C1=CC=CCC1=S
InChIInChI=1S/C23H27N5O3S2/c1-31-15-12-20-27-21-22(16-8-2-3-9-17(16)26-23(21)24)28(20)14-7-6-13-25-33(29,30)19-11-5-4-10-18(19)32/h2-5,8-9,11,25H,6-7,10,12-15H2,1H3,(H2,24,26)
InChIKeyZDPUXMBFGAXIMW-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.27
Rot. Bonds10

About N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87579353) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87579353
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC NameN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C1=CC=CCC1=S
InChIInChI=1S/C23H27N5O3S2/c1-31-15-12-20-27-21-22(16-8-2-3-9-17(16)26-23(21)24)28(20)14-7-6-13-25-33(29,30)19-11-5-4-10-18(19)32/h2-5,8-9,11,25H,6-7,10,12-15H2,1H3,(H2,24,26)
InChIKeyZDPUXMBFGAXIMW-UHFFFAOYSA-N
XLogP3.27
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 20714058
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]benzenesulfonamide;N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3,4-dimethoxybenzenesulfonamide
CID 158474542
N-[4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]-1-methoxymethanesulfonamide
CID 91001458
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-cyanobenzenesulfonamide;N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]methanesulfinamide
CID 158753157
1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033055
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-chlorobenzenesulfinamide
CID 142033161
N-[3-[4-amino-2-(3-phenoxypropyl)imidazo[4,5-c]quinolin-1-yl]propyl]methanesulfonamide
CID 10411609
N-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]methanesulfonamide
CID 22180893
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-chlorophenyl)urea;molecular hydrogen
CID 159994347
N-[4-[4-amino-2-(2-hydroxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-fluorobenzenesulfonamide
CID 11856928
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea
CID 23497578
2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide
CID 68800168

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87579353) is N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C1=CC=CCC1=S.
What is the InChIKey of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is ZDPUXMBFGAXIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-31-15-12-20-27-21-22(16-8-2-3-9-17(16)26-23(21)24)28(20)14-7-6-13-25-33(29,30)19-11-5-4-10-18(19)32/h2-5,8-9,11,25H,6-7,10,12-15H2,1H3,(H2,24,26).
What are the key properties of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 485.64 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87579353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).