N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide

C23H21F2N3O5S2 — CID 42910410

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H21F2N3O5S2/c24-23(25)34-18-8-6-17(7-9-18)26-35(31,32)19-4-1-3-16(15-19)21(29)27-10-12-28(13-11-27)22(30)20-5-2-14-33-20/h1-9,14-15,23,26H,10-13H2
InChIKeyWKYTVNPMLOFICQ-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.99
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide

N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 42910410) has the molecular formula C23H21F2N3O5S2 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID42910410
Molecular FormulaC23H21F2N3O5S2
Molecular Weight521.57 g/mol
Exact Mass521.09
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H21F2N3O5S2/c24-23(25)34-18-8-6-17(7-9-18)26-35(31,32)19-4-1-3-16(15-19)21(29)27-10-12-28(13-11-27)22(30)20-5-2-14-33-20/h1-9,14-15,23,26H,10-13H2
InChIKeyWKYTVNPMLOFICQ-UHFFFAOYSA-N
XLogP3.99
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 25335473
[4-(difluoromethylsulfanyl)phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 42093720
3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
CID 46651951
N-(2,4-dimethylphenyl)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 22110085
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
N-[4-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide
CID 108544713
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
N-(4-chlorophenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 26583510
[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595
3-(4-formylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109064404

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide (CID 42910410) is N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is WKYTVNPMLOFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5S2/c24-23(25)34-18-8-6-17(7-9-18)26-35(31,32)19-4-1-3-16(15-19)21(29)27-10-12-28(13-11-27)22(30)20-5-2-14-33-20/h1-9,14-15,23,26H,10-13H2.
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 521.57 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 42910410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).