3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide

C22H21ClN4O4S2 — CID 58054487

IUPAC3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H21ClN4O4S2/c1-26(2)22(28)15-7-4-6-14(12-15)13-27-16-8-5-9-17(31-3)20(16)21(24-27)25-33(29,30)19-11-10-18(23)32-19/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyBLKQZCAICBYWEJ-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.31
Rot. Bonds7

About 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide

3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 58054487) has the molecular formula C22H21ClN4O4S2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID58054487
Molecular FormulaC22H21ClN4O4S2
Molecular Weight505.02 g/mol
Exact Mass504.07
IUPAC Name3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H21ClN4O4S2/c1-26(2)22(28)15-7-4-6-14(12-15)13-27-16-8-5-9-17(31-3)20(16)21(24-27)25-33(29,30)19-11-10-18(23)32-19/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyBLKQZCAICBYWEJ-UHFFFAOYSA-N
XLogP4.31
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide (CID 58054487) is 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is BLKQZCAICBYWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S2/c1-26(2)22(28)15-7-4-6-14(12-15)13-27-16-8-5-9-17(31-3)20(16)21(24-27)25-33(29,30)19-11-10-18(23)32-19/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 505.02 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58054487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).