3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C29H30ClF3N2O8S2 — CID 22275191

IUPAC3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(c1ccc(F)cc1CS(=O)(=O)CC(NC(=O)OC(C)(C)C)C(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H30ClF3N2O8S2/c1-17(35(26-14-21(32)8-12-24(26)33)45(41,42)22-9-5-19(30)6-10-22)23-11-7-20(31)13-18(23)15-44(39,40)16-25(27(36)37)34-28(38)43-29(2,3)4/h5-14,17,25H,15-16H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyBCMPTSPTCUWPAY-UHFFFAOYSA-N
MW691.15 g/mol
LogP5.61
Rot. Bonds11

About 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 22275191) has the molecular formula C29H30ClF3N2O8S2 and a molecular weight of 691.15 g/mol. Its IUPAC name is 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID22275191
Molecular FormulaC29H30ClF3N2O8S2
Molecular Weight691.15 g/mol
Exact Mass690.11
IUPAC Name3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(c1ccc(F)cc1CS(=O)(=O)CC(NC(=O)OC(C)(C)C)C(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H30ClF3N2O8S2/c1-17(35(26-14-21(32)8-12-24(26)33)45(41,42)22-9-5-19(30)6-10-22)23-11-7-20(31)13-18(23)15-44(39,40)16-25(27(36)37)34-28(38)43-29(2,3)4/h5-14,17,25H,15-16H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyBCMPTSPTCUWPAY-UHFFFAOYSA-N
XLogP5.61
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.15
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
CID 23401859
[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride
CID 23401791
2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate
CID 159031505
3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 87986109
[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 159598782
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
CID 22275897
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
CID 139932060
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide
CID 22275386
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide
CID 22275659

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 22275191) is 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(c1ccc(F)cc1CS(=O)(=O)CC(NC(=O)OC(C)(C)C)C(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BCMPTSPTCUWPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N2O8S2/c1-17(35(26-14-21(32)8-12-24(26)33)45(41,42)22-9-5-19(30)6-10-22)23-11-7-20(31)13-18(23)15-44(39,40)16-25(27(36)37)34-28(38)43-29(2,3)4/h5-14,17,25H,15-16H2,1-4H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 691.15 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 22275191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).