N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide

C24H19Cl2FN4O4S — CID 166044694

IUPACN-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCCCl)c(C#N)c3)c2)c1F
InChIInChI=1S/C24H19Cl2FN4O4S/c1-36(32,33)30-24-22(27)16(4-7-29-24)14-35-19-2-3-21-15(11-19)5-8-31(21)18-10-17(13-28)23(20(26)12-18)34-9-6-25/h2-5,7-8,10-12H,6,9,14H2,1H3,(H,29,30)
InChIKeySYCBFFRUVLGPFM-UHFFFAOYSA-N
MW549.41 g/mol
LogP5.26
Rot. Bonds9

About N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide

N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide (PubChem CID 166044694) has the molecular formula C24H19Cl2FN4O4S and a molecular weight of 549.41 g/mol. Its IUPAC name is N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide
PubChem CID166044694
Molecular FormulaC24H19Cl2FN4O4S
Molecular Weight549.41 g/mol
Exact Mass548.05
IUPAC NameN-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCCCl)c(C#N)c3)c2)c1F
InChIInChI=1S/C24H19Cl2FN4O4S/c1-36(32,33)30-24-22(27)16(4-7-29-24)14-35-19-2-3-21-15(11-19)5-8-31(21)18-10-17(13-28)23(20(26)12-18)34-9-6-25/h2-5,7-8,10-12H,6,9,14H2,1H3,(H,29,30)
InChIKeySYCBFFRUVLGPFM-UHFFFAOYSA-N
XLogP5.26
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide (CID 166044694) is N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCCCl)c(C#N)c3)c2)c1F.
What is the InChIKey of N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
The InChIKey is SYCBFFRUVLGPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN4O4S/c1-36(32,33)30-24-22(27)16(4-7-29-24)14-35-19-2-3-21-15(11-19)5-8-31(21)18-10-17(13-28)23(20(26)12-18)34-9-6-25/h2-5,7-8,10-12H,6,9,14H2,1H3,(H,29,30).
What are the key properties of N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide has a molecular weight of 549.41 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]indol-5-yl]oxymethyl]-3-fluoro-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 166044694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).