N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide

C35H44N4O4S — CID 155111949

IUPACN-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide
SMILESCCCCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4CC5(CCCC5)Cc5cccnc54)cc3)CC2)cc1
InChIInChI=1S/C35H44N4O4S/c1-2-3-23-43-31-14-8-27(9-15-31)26-38-19-21-39(22-20-38)34(40)28-10-12-30(13-11-28)37-44(41,42)32-25-35(16-4-5-17-35)24-29-7-6-18-36-33(29)32/h6-15,18,32,37H,2-5,16-17,19-26H2,1H3
InChIKeyFEBQEOJTNZVSQL-UHFFFAOYSA-N
MW616.83 g/mol
LogP6.21
Rot. Bonds10

About N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide

N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide (PubChem CID 155111949) has the molecular formula C35H44N4O4S and a molecular weight of 616.83 g/mol. Its IUPAC name is N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide
PubChem CID155111949
Molecular FormulaC35H44N4O4S
Molecular Weight616.83 g/mol
Exact Mass616.31
IUPAC NameN-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide
SMILESCCCCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4CC5(CCCC5)Cc5cccnc54)cc3)CC2)cc1
InChIInChI=1S/C35H44N4O4S/c1-2-3-23-43-31-14-8-27(9-15-31)26-38-19-21-39(22-20-38)34(40)28-10-12-30(13-11-28)37-44(41,42)32-25-35(16-4-5-17-35)24-29-7-6-18-36-33(29)32/h6-15,18,32,37H,2-5,16-17,19-26H2,1H3
InChIKeyFEBQEOJTNZVSQL-UHFFFAOYSA-N
XLogP6.21
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(4-pentoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634878
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 17349258
N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146253726
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18536272
N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide
CID 129043327
N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 134404643
N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
(4-propoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 38786072
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129042687
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide (CID 155111949) is N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide is CCCCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4CC5(CCCC5)Cc5cccnc54)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide?
The InChIKey is FEBQEOJTNZVSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4S/c1-2-3-23-43-31-14-8-27(9-15-31)26-38-19-21-39(22-20-38)34(40)28-10-12-30(13-11-28)37-44(41,42)32-25-35(16-4-5-17-35)24-29-7-6-18-36-33(29)32/h6-15,18,32,37H,2-5,16-17,19-26H2,1H3.
What are the key properties of N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide?
N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide has a molecular weight of 616.83 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopentane]-8-sulfonamide is sourced from PubChem (CID 155111949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).