2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate

C30H25ClF4N2O4S — CID 159031505

IUPAC2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate
SMILESC[C@H](c1ccc(F)cc1CCOC(=O)NCc1cccc(F)c1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H25ClF4N2O4S/c1-19(37(29-17-25(34)8-12-28(29)35)42(39,40)26-9-5-22(31)6-10-26)27-11-7-24(33)16-21(27)13-14-41-30(38)36-18-20-3-2-4-23(32)15-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,36,38)/t19-/m1/s1
InChIKeyJUYFRWWKDJTUOM-LJQANCHMSA-N
MW621.05 g/mol
LogP7.32
Rot. Bonds10

About 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate

2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate (PubChem CID 159031505) has the molecular formula C30H25ClF4N2O4S and a molecular weight of 621.05 g/mol. Its IUPAC name is 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate
PubChem CID159031505
Molecular FormulaC30H25ClF4N2O4S
Molecular Weight621.05 g/mol
Exact Mass620.12
IUPAC Name2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate
SMILESC[C@H](c1ccc(F)cc1CCOC(=O)NCc1cccc(F)c1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H25ClF4N2O4S/c1-19(37(29-17-25(34)8-12-28(29)35)42(39,40)26-9-5-22(31)6-10-26)27-11-7-24(33)16-21(27)13-14-41-30(38)36-18-20-3-2-4-23(32)15-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,36,38)/t19-/m1/s1
InChIKeyJUYFRWWKDJTUOM-LJQANCHMSA-N
XLogP7.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.05
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 87986109
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
CID 23401859
[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-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919
3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 87986552
3-[[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22275191
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
CID 139932060
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride
CID 23401791
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 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate?
The IUPAC name of 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate (CID 159031505) is 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate is C[C@H](c1ccc(F)cc1CCOC(=O)NCc1cccc(F)c1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate?
The InChIKey is JUYFRWWKDJTUOM-LJQANCHMSA-N. The full InChI is InChI=1S/C30H25ClF4N2O4S/c1-19(37(29-17-25(34)8-12-28(29)35)42(39,40)26-9-5-22(31)6-10-26)27-11-7-24(33)16-21(27)13-14-41-30(38)36-18-20-3-2-4-23(32)15-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,36,38)/t19-/m1/s1.
What are the key properties of 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate?
2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate has a molecular weight of 621.05 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]ethyl N-[(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 159031505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).