N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide

C24H27NO3S2 — CID 141122630

IUPACN-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide
SMILESCCCCOc1ccc(CSc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H27NO3S2/c1-3-4-17-28-22-11-7-20(8-12-22)18-29-23-13-9-21(10-14-23)25-30(26,27)24-15-5-19(2)6-16-24/h5-16,25H,3-4,17-18H2,1-2H3
InChIKeyKJGHTJTWERANKE-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.27
Rot. Bonds10

About N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide

N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 141122630) has the molecular formula C24H27NO3S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID141122630
Molecular FormulaC24H27NO3S2
Molecular Weight441.62 g/mol
Exact Mass441.14
IUPAC NameN-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide
SMILESCCCCOc1ccc(CSc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H27NO3S2/c1-3-4-17-28-22-11-7-20(8-12-22)18-29-23-13-9-21(10-14-23)25-30(26,27)24-15-5-19(2)6-16-24/h5-16,25H,3-4,17-18H2,1-2H3
InChIKeyKJGHTJTWERANKE-UHFFFAOYSA-N
XLogP6.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 23098400
4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide
CID 141122627
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
N-(4-ethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 23094970
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173979
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
1-(4-methylphenyl)-N-(4-propoxyphenyl)methanesulfonamide
CID 110776970

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide (CID 141122630) is N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide is CCCCOc1ccc(CSc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is KJGHTJTWERANKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S2/c1-3-4-17-28-22-11-7-20(8-12-22)18-29-23-13-9-21(10-14-23)25-30(26,27)24-15-5-19(2)6-16-24/h5-16,25H,3-4,17-18H2,1-2H3.
What are the key properties of N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 441.62 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 141122630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).