2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid

C39H26ClF3N4O6S2 — CID 156685709

IUPAC2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)N(C)CCS(=O)(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C39H26ClF3N4O6S2/c1-45-33-8-4-7-27(22-44)35(33)36-31-21-28(41)12-16-34(31)47(55(52,53)29-13-9-23(10-14-29)38(42)43)37(36)25-6-3-5-24(19-25)30-15-11-26(20-32(30)40)39(48)46(2)17-18-54(49,50)51/h3-16,19-21,38H,17-18H2,2H3,(H,49,50,51)
InChIKeyVXWWSZDQCFTLHA-UHFFFAOYSA-N
MW803.24 g/mol
LogP8.99
Rot. Bonds10

About 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid

2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid (PubChem CID 156685709) has the molecular formula C39H26ClF3N4O6S2 and a molecular weight of 803.24 g/mol. Its IUPAC name is 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid
PubChem CID156685709
Molecular FormulaC39H26ClF3N4O6S2
Molecular Weight803.24 g/mol
Exact Mass802.09
IUPAC Name2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)N(C)CCS(=O)(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C39H26ClF3N4O6S2/c1-45-33-8-4-7-27(22-44)35(33)36-31-21-28(41)12-16-34(31)47(55(52,53)29-13-9-23(10-14-29)38(42)43)37(36)25-6-3-5-24(19-25)30-15-11-26(20-32(30)40)39(48)46(2)17-18-54(49,50)51/h3-16,19-21,38H,17-18H2,2H3,(H,49,50,51)
InChIKeyVXWWSZDQCFTLHA-UHFFFAOYSA-N
XLogP8.99
TPSA141.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.24
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid (CID 156685709) is 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)N(C)CCS(=O)(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid?
The InChIKey is VXWWSZDQCFTLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26ClF3N4O6S2/c1-45-33-8-4-7-27(22-44)35(33)36-31-21-28(41)12-16-34(31)47(55(52,53)29-13-9-23(10-14-29)38(42)43)37(36)25-6-3-5-24(19-25)30-15-11-26(20-32(30)40)39(48)46(2)17-18-54(49,50)51/h3-16,19-21,38H,17-18H2,2H3,(H,49,50,51).
What are the key properties of 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid?
2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid has a molecular weight of 803.24 g/mol, XLogP of 8.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 156685709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).