5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

C18H14Cl2N4O2S2 — CID 76851740

IUPAC5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)sc2ccc(Cl)cc12
InChIInChI=1S/C18H14Cl2N4O2S2/c1-11-15-8-13(19)4-5-17(15)27-18(11)28(25,26)22-16-9-14(20)3-2-12(16)10-24-7-6-21-23-24/h2-9,22H,10H2,1H3
InChIKeyAXZDZNLYCBONOY-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.96
Rot. Bonds5

About 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 76851740) has the molecular formula C18H14Cl2N4O2S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID76851740
Molecular FormulaC18H14Cl2N4O2S2
Molecular Weight453.38 g/mol
Exact Mass451.99
IUPAC Name5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)sc2ccc(Cl)cc12
InChIInChI=1S/C18H14Cl2N4O2S2/c1-11-15-8-13(19)4-5-17(15)27-18(11)28(25,26)22-16-9-14(20)3-2-12(16)10-24-7-6-21-23-24/h2-9,22H,10H2,1H3
InChIKeyAXZDZNLYCBONOY-UHFFFAOYSA-N
XLogP4.96
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 76851740) is 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is AXZDZNLYCBONOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S2/c1-11-15-8-13(19)4-5-17(15)27-18(11)28(25,26)22-16-9-14(20)3-2-12(16)10-24-7-6-21-23-24/h2-9,22H,10H2,1H3.
What are the key properties of 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 453.38 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 76851740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).