3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid

C35H20Cl2F3NO4S — CID 163478466

IUPAC3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3c2Cc2cccc(Cl)c2-c2c-3n(S(=O)(=O)c3ccc(C(F)F)cc3)c3ccc(F)cc23)c(Cl)c1
InChIInChI=1S/C35H20Cl2F3NO4S/c36-28-6-1-3-19-15-26-23(24-13-9-20(35(42)43)16-29(24)37)4-2-5-25(26)33-32(31(19)28)27-17-21(38)10-14-30(27)41(33)46(44,45)22-11-7-18(8-12-22)34(39)40/h1-14,16-17,34H,15H2,(H,42,43)
InChIKeyCCMQMHHCTVMUSF-UHFFFAOYSA-N
MW678.52 g/mol
LogP9.87
Rot. Bonds5

About 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid

3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid (PubChem CID 163478466) has the molecular formula C35H20Cl2F3NO4S and a molecular weight of 678.52 g/mol. Its IUPAC name is 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid
PubChem CID163478466
Molecular FormulaC35H20Cl2F3NO4S
Molecular Weight678.52 g/mol
Exact Mass677.04
IUPAC Name3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3c2Cc2cccc(Cl)c2-c2c-3n(S(=O)(=O)c3ccc(C(F)F)cc3)c3ccc(F)cc23)c(Cl)c1
InChIInChI=1S/C35H20Cl2F3NO4S/c36-28-6-1-3-19-15-26-23(24-13-9-20(35(42)43)16-29(24)37)4-2-5-25(26)33-32(31(19)28)27-17-21(38)10-14-30(27)41(33)46(44,45)22-11-7-18(8-12-22)34(39)40/h1-14,16-17,34H,15H2,(H,42,43)
InChIKeyCCMQMHHCTVMUSF-UHFFFAOYSA-N
XLogP9.87
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.52
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid (CID 163478466) is 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid is O=C(O)c1ccc(-c2cccc3c2Cc2cccc(Cl)c2-c2c-3n(S(=O)(=O)c3ccc(C(F)F)cc3)c3ccc(F)cc23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid?
The InChIKey is CCMQMHHCTVMUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20Cl2F3NO4S/c36-28-6-1-3-19-15-26-23(24-13-9-20(35(42)43)16-29(24)37)4-2-5-25(26)33-32(31(19)28)27-17-21(38)10-14-30(27)41(33)46(44,45)22-11-7-18(8-12-22)34(39)40/h1-14,16-17,34H,15H2,(H,42,43).
What are the key properties of 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid?
3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid has a molecular weight of 678.52 g/mol, XLogP of 9.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[13-chloro-22-[4-(difluoromethyl)phenyl]sulfonyl-18-fluoro-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16(21),17,19-decaen-6-yl]benzoic acid is sourced from PubChem (CID 163478466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).