4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide

C22H31ClN4O4S — CID 70691963

IUPAC4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1
InChIInChI=1S/C22H31ClN4O4S/c1-25(18-6-4-2-3-5-7-18)22(29)26-12-10-16(11-13-26)15-27-21(28)24-19-9-8-17(23)14-20(19)32(27,30)31/h8-9,14,16,18H,2-7,10-13,15H2,1H3,(H,24,28)
InChIKeyDFUDUOPNHOXDIK-UHFFFAOYSA-N
MW483.03 g/mol
LogP4.36
Rot. Bonds3

About 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide

4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide (PubChem CID 70691963) has the molecular formula C22H31ClN4O4S and a molecular weight of 483.03 g/mol. Its IUPAC name is 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide
PubChem CID70691963
Molecular FormulaC22H31ClN4O4S
Molecular Weight483.03 g/mol
Exact Mass482.18
IUPAC Name4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide
SMILESCN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1
InChIInChI=1S/C22H31ClN4O4S/c1-25(18-6-4-2-3-5-7-18)22(29)26-12-10-16(11-13-26)15-27-21(28)24-19-9-8-17(23)14-20(19)32(27,30)31/h8-9,14,16,18H,2-7,10-13,15H2,1H3,(H,24,28)
InChIKeyDFUDUOPNHOXDIK-UHFFFAOYSA-N
XLogP4.36
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide (CID 70691963) is 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide is CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1.
What is the InChIKey of 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide?
The InChIKey is DFUDUOPNHOXDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O4S/c1-25(18-6-4-2-3-5-7-18)22(29)26-12-10-16(11-13-26)15-27-21(28)24-19-9-8-17(23)14-20(19)32(27,30)31/h8-9,14,16,18H,2-7,10-13,15H2,1H3,(H,24,28).
What are the key properties of 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide?
4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide has a molecular weight of 483.03 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-cycloheptyl-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 70691963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).