N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide

C19H23F2NO4S2 — CID 163297777

IUPACN-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H23F2NO4S2/c1-16-10-12-18(13-11-16)28(25,26)22(2)15-7-6-14-19(20,21)27(23,24)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-15H2,1-2H3
InChIKeyBZDUCQWLZLATJP-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.85
Rot. Bonds9

About N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide

N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 163297777) has the molecular formula C19H23F2NO4S2 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide
PubChem CID163297777
Molecular FormulaC19H23F2NO4S2
Molecular Weight431.53 g/mol
Exact Mass431.10
IUPAC NameN-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H23F2NO4S2/c1-16-10-12-18(13-11-16)28(25,26)22(2)15-7-6-14-19(20,21)27(23,24)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-15H2,1-2H3
InChIKeyBZDUCQWLZLATJP-UHFFFAOYSA-N
XLogP3.85
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-ethylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193006
(E)-4-phenyl-1-tosyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193007
(E)-5-phenyl-1-tosyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193145
N,N-bis(tosylmethyl)hexan-1-amine
CID 3747253
1-(Toluene-4-sulfonyl)-4-(4-trifluoromethyl-benzenesulfonyl)-[1,4]diazepane
CID 651080
4-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyridine
CID 858337
3-((Dimethylamino)methyl)-4-(4-(trifluoromethyl)phenylthio)benzenesulfonamide
CID 44568322
N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)-N-(2-phenylethyl)benzenesulfonamide
CID 118724650
N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 66907366
N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907507
N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 66907852
N,N-Bis(p-tolylsulfonylmethyl)ethylamine
CID 78299

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide (CID 163297777) is N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CCCCC(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is BZDUCQWLZLATJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO4S2/c1-16-10-12-18(13-11-16)28(25,26)22(2)15-7-6-14-19(20,21)27(23,24)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-15H2,1-2H3.
What are the key properties of N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide?
N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 431.53 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonyl)-5,5-difluoropentyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 163297777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).