2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium

C26H33N4O4S+ — CID 5086035

IUPAC2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
SMILESC[NH+](CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12)Cc1ccccc1
InChIInChI=1S/C26H32N4O4S/c1-29(19-20-9-5-4-6-10-20)16-13-27-26(32)23-18-25(31)28-24-12-11-21(17-22(23)24)35(33,34)30-14-7-2-3-8-15-30/h4-6,9-12,17-18H,2-3,7-8,13-16,19H2,1H3,(H,27,32)(H,28,31)/p+1
InChIKeyWTPLJYRLMRCVFP-UHFFFAOYSA-O
MW497.64 g/mol
LogP1.54
Rot. Bonds8

About 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium

2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium (PubChem CID 5086035) has the molecular formula C26H33N4O4S+ and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium.

Molecular Properties

Compound Name2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
PubChem CID5086035
Molecular FormulaC26H33N4O4S+
Molecular Weight497.64 g/mol
Exact Mass497.22
IUPAC Name2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium
SMILESC[NH+](CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12)Cc1ccccc1
InChIInChI=1S/C26H32N4O4S/c1-29(19-20-9-5-4-6-10-20)16-13-27-26(32)23-18-25(31)28-24-12-11-21(17-22(23)24)35(33,34)30-14-7-2-3-8-15-30/h4-6,9-12,17-18H,2-3,7-8,13-16,19H2,1H3,(H,27,32)(H,28,31)/p+1
InChIKeyWTPLJYRLMRCVFP-UHFFFAOYSA-O
XLogP1.54
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium with MolForge

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Related Compounds

6-(azepan-1-ylsulfonyl)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 46372035
6-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 15996678
6-(azepan-1-ylsulfonyl)-N-(3-methylbutyl)-2-oxo-1H-quinoline-4-carboxamide
CID 22427069
6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 22427070
N-[3-(N-butylanilino)propyl]-2-oxo-6-pyrrolidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967939
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-oxo-6-piperidin-1-ylsulfonyl-1H-quinoline-4-carboxamide
CID 20967956
6-(azepan-1-ylsulfonyl)-N-[3-[butyl(ethyl)amino]propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 20967890
2-oxo-6-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-1H-quinoline-4-carboxamide
CID 5008714
6-(3-methylpiperidin-1-yl)sulfonyl-2-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-4-carboxamide
CID 6624382
6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-4-carboxamide
CID 15999451
6-(4-methylpiperidin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 20967793
6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-N-(3-piperidin-1-ylpropyl)-1H-quinoline-4-carboxamide
CID 15994470

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium?
The IUPAC name of 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium (CID 5086035) is 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium.
What is the SMILES notation for 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium?
The canonical SMILES for 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium is C[NH+](CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12)Cc1ccccc1.
What is the InChIKey of 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium?
The InChIKey is WTPLJYRLMRCVFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N4O4S/c1-29(19-20-9-5-4-6-10-20)16-13-27-26(32)23-18-25(31)28-24-12-11-21(17-22(23)24)35(33,34)30-14-7-2-3-8-15-30/h4-6,9-12,17-18H,2-3,7-8,13-16,19H2,1H3,(H,27,32)(H,28,31)/p+1.
What are the key properties of 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium?
2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium has a molecular weight of 497.64 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-ylsulfonyl)-2-oxo-1H-quinoline-4-carbonyl]amino]ethyl-benzyl-methylazanium is sourced from PubChem (CID 5086035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).