N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide

C21H35N5O2S — CID 20713982

IUPACN-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide
SMILESCCCCc1nc2c(N)nc3c(c2n1CCCCNS(=O)(=O)C(C)C)CCCC3
InChIInChI=1S/C21H35N5O2S/c1-4-5-12-18-25-19-20(16-10-6-7-11-17(16)24-21(19)22)26(18)14-9-8-13-23-29(27,28)15(2)3/h15,23H,4-14H2,1-3H3,(H2,22,24)
InChIKeyCYXRJLIXJPGLNW-UHFFFAOYSA-N
MW421.61 g/mol
LogP3.34
Rot. Bonds10

About N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide

N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide (PubChem CID 20713982) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide
PubChem CID20713982
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC NameN-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide
SMILESCCCCc1nc2c(N)nc3c(c2n1CCCCNS(=O)(=O)C(C)C)CCCC3
InChIInChI=1S/C21H35N5O2S/c1-4-5-12-18-25-19-20(16-10-6-7-11-17(16)24-21(19)22)26(18)14-9-8-13-23-29(27,28)15(2)3/h15,23H,4-14H2,1-3H3,(H2,22,24)
InChIKeyCYXRJLIXJPGLNW-UHFFFAOYSA-N
XLogP3.34
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide?
The IUPAC name of N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide (CID 20713982) is N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide is CCCCc1nc2c(N)nc3c(c2n1CCCCNS(=O)(=O)C(C)C)CCCC3.
What is the InChIKey of N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide?
The InChIKey is CYXRJLIXJPGLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-4-5-12-18-25-19-20(16-10-6-7-11-17(16)24-21(19)22)26(18)14-9-8-13-23-29(27,28)15(2)3/h15,23H,4-14H2,1-3H3,(H2,22,24).
What are the key properties of N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide?
N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide has a molecular weight of 421.61 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide is sourced from PubChem (CID 20713982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).