N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C35H38FN3O4S — CID 166354273

IUPACN-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(OCc5ccc(F)cc5)c4)CC3)cc2)c(C)c1C
InChIInChI=1S/C35H38FN3O4S/c1-23-24(2)26(4)34(27(5)25(23)3)44(41,42)37-31-15-11-29(12-16-31)35(40)39-19-17-38(18-20-39)32-7-6-8-33(21-32)43-22-28-9-13-30(36)14-10-28/h6-16,21,37H,17-20,22H2,1-5H3
InChIKeyMCSSFWAZRBCFDW-UHFFFAOYSA-N
MW615.77 g/mol
LogP6.71
Rot. Bonds8

About N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 166354273) has the molecular formula C35H38FN3O4S and a molecular weight of 615.77 g/mol. Its IUPAC name is N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID166354273
Molecular FormulaC35H38FN3O4S
Molecular Weight615.77 g/mol
Exact Mass615.26
IUPAC NameN-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(OCc5ccc(F)cc5)c4)CC3)cc2)c(C)c1C
InChIInChI=1S/C35H38FN3O4S/c1-23-24(2)26(4)34(27(5)25(23)3)44(41,42)37-31-15-11-29(12-16-31)35(40)39-19-17-38(18-20-39)32-7-6-8-33(21-32)43-22-28-9-13-30(36)14-10-28/h6-16,21,37H,17-20,22H2,1-5H3
InChIKeyMCSSFWAZRBCFDW-UHFFFAOYSA-N
XLogP6.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 166354273) is N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4cccc(OCc5ccc(F)cc5)c4)CC3)cc2)c(C)c1C.
What is the InChIKey of N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is MCSSFWAZRBCFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O4S/c1-23-24(2)26(4)34(27(5)25(23)3)44(41,42)37-31-15-11-29(12-16-31)35(40)39-19-17-38(18-20-39)32-7-6-8-33(21-32)43-22-28-9-13-30(36)14-10-28/h6-16,21,37H,17-20,22H2,1-5H3.
What are the key properties of N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 615.77 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[(4-fluorophenyl)methoxy]phenyl]piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 166354273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).