N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide

C29H33NO4S — CID 139532556

IUPACN-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide
SMILESO=C(CCCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1)C1CCCCCC1
InChIInChI=1S/C29H33NO4S/c31-29(24-12-5-1-2-6-13-24)18-11-23-30(25-14-7-3-8-15-25)35(32,33)28-21-19-27(20-22-28)34-26-16-9-4-10-17-26/h3-4,7-10,14-17,19-22,24H,1-2,5-6,11-13,18,23H2
InChIKeyLYBPFQJWIDMCCE-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.99
Rot. Bonds10

About N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide

N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide (PubChem CID 139532556) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide
PubChem CID139532556
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC NameN-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide
SMILESO=C(CCCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1)C1CCCCCC1
InChIInChI=1S/C29H33NO4S/c31-29(24-12-5-1-2-6-13-24)18-11-23-30(25-14-7-3-8-15-25)35(32,33)28-21-19-27(20-22-28)34-26-16-9-4-10-17-26/h3-4,7-10,14-17,19-22,24H,1-2,5-6,11-13,18,23H2
InChIKeyLYBPFQJWIDMCCE-UHFFFAOYSA-N
XLogP6.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CaMKII inhibitor BSA-9
CID 139532554
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121414113
N-(4-cyclopentyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532544
N-(4-cycloheptyl-4-oxobutyl)-N-(4-cyclohexylphenyl)-4-methoxybenzenesulfonamide
CID 139532545
N-(4-cyclohexyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532541
4-methoxy-N-(4-oxopentyl)-N-phenylbenzenesulfonamide
CID 139532546
N-(4-cycloheptyl-4-oxobutyl)-4-methoxy-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 139532547
N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 139532548
N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide
CID 139532549
N-(4-cyclobutyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532553
N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 139532555
1-(4-phenoxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 3934601

Frequently Asked Questions

What is the IUPAC name of N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide?
The IUPAC name of N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide (CID 139532556) is N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide is O=C(CCCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1)C1CCCCCC1.
What is the InChIKey of N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide?
The InChIKey is LYBPFQJWIDMCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S/c31-29(24-12-5-1-2-6-13-24)18-11-23-30(25-14-7-3-8-15-25)35(32,33)28-21-19-27(20-22-28)34-26-16-9-4-10-17-26/h3-4,7-10,14-17,19-22,24H,1-2,5-6,11-13,18,23H2.
What are the key properties of N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide?
N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide has a molecular weight of 491.65 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 139532556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).