3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C24H23F2N3O4S — CID 3000004

IUPAC3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1
InChIInChI=1S/C24H23F2N3O4S/c1-33-20-8-6-19(7-9-20)28-12-14-29(15-13-28)24(30)17-2-4-18(5-3-17)27-34(31,32)21-10-11-22(25)23(26)16-21/h2-11,16,27H,12-15H2,1H3
InChIKeyBZOHQBAIDURTLV-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.74
Rot. Bonds6

About 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 3000004) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID3000004
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1
InChIInChI=1S/C24H23F2N3O4S/c1-33-20-8-6-19(7-9-20)28-12-14-29(15-13-28)24(30)17-2-4-18(5-3-17)27-34(31,32)21-10-11-22(25)23(26)16-21/h2-11,16,27H,12-15H2,1H3
InChIKeyBZOHQBAIDURTLV-UHFFFAOYSA-N
XLogP3.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 2441786
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide
CID 1056916
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 3226941
N-[4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-pyridinyl]sulfamoyl]phenyl]acetamide
CID 46345778
N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 126415422
4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 109059218
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
4-(4-aminopiperidine-1-carbonyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 119374457
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 2487545
4-fluoro-3-methyl-N-[4-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 26583543
N-(4-methoxyphenyl)-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 7908038

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 3000004) is 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1.
What is the InChIKey of 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is BZOHQBAIDURTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-33-20-8-6-19(7-9-20)28-12-14-29(15-13-28)24(30)17-2-4-18(5-3-17)27-34(31,32)21-10-11-22(25)23(26)16-21/h2-11,16,27H,12-15H2,1H3.
What are the key properties of 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 487.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 3000004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).