N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide

C19H12Cl2N6O2S2 — CID 46866160

IUPACN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C19H12Cl2N6O2S2/c1-31(28,29)27-15-6-10(4-5-23-15)17-13(8-22)16(12-3-2-11(20)7-14(12)21)18(30-17)19-24-9-25-26-19/h2-7,9H,1H3,(H,23,27)(H,24,25,26)
InChIKeyPWEFRVHTDPWVSA-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.81
Rot. Bonds5

About N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide (PubChem CID 46866160) has the molecular formula C19H12Cl2N6O2S2 and a molecular weight of 491.39 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide
PubChem CID46866160
Molecular FormulaC19H12Cl2N6O2S2
Molecular Weight491.39 g/mol
Exact Mass489.98
IUPAC NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C19H12Cl2N6O2S2/c1-31(28,29)27-15-6-10(4-5-23-15)17-13(8-22)16(12-3-2-11(20)7-14(12)21)18(30-17)19-24-9-25-26-19/h2-7,9H,1H3,(H,23,27)(H,24,25,26)
InChIKeyPWEFRVHTDPWVSA-UHFFFAOYSA-N
XLogP4.81
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide (CID 46866160) is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1.
What is the InChIKey of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide?
The InChIKey is PWEFRVHTDPWVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N6O2S2/c1-31(28,29)27-15-6-10(4-5-23-15)17-13(8-22)16(12-3-2-11(20)7-14(12)21)18(30-17)19-24-9-25-26-19/h2-7,9H,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide?
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide has a molecular weight of 491.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 46866160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).