4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide

C25H27ClFN3O3S — CID 69196583

IUPAC4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3ccc(F)c(Cl)c3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C25H27ClFN3O3S/c1-16-14-30(15-17(2)28-16)24-13-20(7-11-25(24)33-3)29-34(31,32)21-8-4-18(5-9-21)19-6-10-23(27)22(26)12-19/h4-13,16-17,28-29H,14-15H2,1-3H3/t16-,17+
InChIKeyXGAZGZJIBHKFPD-CALCHBBNSA-N
MW504.03 g/mol
LogP5.14
Rot. Bonds6

About 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide

4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide (PubChem CID 69196583) has the molecular formula C25H27ClFN3O3S and a molecular weight of 504.03 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
PubChem CID69196583
Molecular FormulaC25H27ClFN3O3S
Molecular Weight504.03 g/mol
Exact Mass503.14
IUPAC Name4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3ccc(F)c(Cl)c3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C25H27ClFN3O3S/c1-16-14-30(15-17(2)28-16)24-13-20(7-11-25(24)33-3)29-34(31,32)21-8-4-18(5-9-21)19-6-10-23(27)22(26)12-19/h4-13,16-17,28-29H,14-15H2,1-3H3/t16-,17+
InChIKeyXGAZGZJIBHKFPD-CALCHBBNSA-N
XLogP5.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-difluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69197431
4-(3-chloro-4-fluorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
CID 69194576
4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
CID 11669948
4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 163735634
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-2-methyl-4-(4-methylthiophen-2-yl)benzenesulfonamide
CID 69196679
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69198105
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-phenylbenzenesulfonamide
CID 18180082
4-chloro-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
CID 808097
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-(2-fluorophenyl)benzenesulfonamide;N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 161286972
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-5-thiophen-3-ylthiophene-2-sulfonamide
CID 11648350
3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
CID 51963341

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide (CID 69196583) is 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(F)c(Cl)c3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide?
The InChIKey is XGAZGZJIBHKFPD-CALCHBBNSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S/c1-16-14-30(15-17(2)28-16)24-13-20(7-11-25(24)33-3)29-34(31,32)21-8-4-18(5-9-21)19-6-10-23(27)22(26)12-19/h4-13,16-17,28-29H,14-15H2,1-3H3/t16-,17+.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide?
4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide has a molecular weight of 504.03 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 69196583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).