methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate

C28H30FNO4S — CID 3407596

IUPACmethyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H30FNO4S/c1-34-28(31)19-21-11-15-25(16-12-21)30(20-24-9-5-6-10-27(24)29)35(32,33)26-17-13-23(14-18-26)22-7-3-2-4-8-22/h5-6,9-18,22H,2-4,7-8,19-20H2,1H3
InChIKeyFWXZMJKYZIPGRP-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.98
Rot. Bonds8

About methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate

methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate (PubChem CID 3407596) has the molecular formula C28H30FNO4S and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
PubChem CID3407596
Molecular FormulaC28H30FNO4S
Molecular Weight495.62 g/mol
Exact Mass495.19
IUPAC Namemethyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H30FNO4S/c1-34-28(31)19-21-11-15-25(16-12-21)30(20-24-9-5-6-10-27(24)29)35(32,33)26-17-13-23(14-18-26)22-7-3-2-4-8-22/h5-6,9-18,22H,2-4,7-8,19-20H2,1H3
InChIKeyFWXZMJKYZIPGRP-UHFFFAOYSA-N
XLogP5.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate (CID 3407596) is methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate is COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The InChIKey is FWXZMJKYZIPGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO4S/c1-34-28(31)19-21-11-15-25(16-12-21)30(20-24-9-5-6-10-27(24)29)35(32,33)26-17-13-23(14-18-26)22-7-3-2-4-8-22/h5-6,9-18,22H,2-4,7-8,19-20H2,1H3.
What are the key properties of methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate has a molecular weight of 495.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-cyclohexylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate is sourced from PubChem (CID 3407596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).