2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide

C20H17ClN4O3S2 — CID 142869640

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1C=CC=C(NS(=O)(=O)c2cccc3nsnc23)C1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3S2/c1-12-4-2-5-15(18(12)20(26)22-14-10-8-13(21)9-11-14)25-30(27,28)17-7-3-6-16-19(17)24-29-23-16/h2-12,18,25H,1H3,(H,22,26)
InChIKeyNTTIBMNMMNVDMB-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.97
Rot. Bonds5

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 142869640) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID142869640
Molecular FormulaC20H17ClN4O3S2
Molecular Weight460.97 g/mol
Exact Mass460.04
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1C=CC=C(NS(=O)(=O)c2cccc3nsnc23)C1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3S2/c1-12-4-2-5-15(18(12)20(26)22-14-10-8-13(21)9-11-14)25-30(27,28)17-7-3-6-16-19(17)24-29-23-16/h2-12,18,25H,1H3,(H,22,26)
InChIKeyNTTIBMNMMNVDMB-UHFFFAOYSA-N
XLogP3.97
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide (CID 142869640) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide is CC1C=CC=C(NS(=O)(=O)c2cccc3nsnc23)C1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is NTTIBMNMMNVDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c1-12-4-2-5-15(18(12)20(26)22-14-10-8-13(21)9-11-14)25-30(27,28)17-7-3-6-16-19(17)24-29-23-16/h2-12,18,25H,1H3,(H,22,26).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-chlorophenyl)-6-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 142869640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).