tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate

C26H32Cl2FN3O6S — CID 130177515

IUPACtert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCON(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C26H32Cl2FN3O6S/c1-5-39(35,36)23-7-6-19(27)12-18(23)15-30-24(33)17-13-21(28)20(22(29)14-17)16-31-8-9-32(37-11-10-31)25(34)38-26(2,3)4/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,30,33)
InChIKeyKBJABAHLPGDDDQ-UHFFFAOYSA-N
MW604.53 g/mol
LogP4.84
Rot. Bonds7

About tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate

tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate (PubChem CID 130177515) has the molecular formula C26H32Cl2FN3O6S and a molecular weight of 604.53 g/mol. Its IUPAC name is tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
PubChem CID130177515
Molecular FormulaC26H32Cl2FN3O6S
Molecular Weight604.53 g/mol
Exact Mass603.14
IUPAC Nametert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCON(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C26H32Cl2FN3O6S/c1-5-39(35,36)23-7-6-19(27)12-18(23)15-30-24(33)17-13-21(28)20(22(29)14-17)16-31-8-9-32(37-11-10-31)25(34)38-26(2,3)4/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,30,33)
InChIKeyKBJABAHLPGDDDQ-UHFFFAOYSA-N
XLogP4.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[2-chloro-4-[2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]acetyl]-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134548730
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
CID 159569544
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
CID 134548589
4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177502
1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
CID 134538110
3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide
CID 163848752
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177481
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597
tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
CID 118043088
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 148914824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate?
The IUPAC name of tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate (CID 130177515) is tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCON(C(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate?
The InChIKey is KBJABAHLPGDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2FN3O6S/c1-5-39(35,36)23-7-6-19(27)12-18(23)15-30-24(33)17-13-21(28)20(22(29)14-17)16-31-8-9-32(37-11-10-31)25(34)38-26(2,3)4/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate?
tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate has a molecular weight of 604.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate is sourced from PubChem (CID 130177515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).