3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide

C24H30N4O5S2 — CID 100801748

IUPAC3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21
InChIInChI=1S/C24H30N4O5S2/c1-3-14-28-18(2)26-34(30,31)23-17-20(8-11-22(23)28)24(29)25-13-12-19-6-9-21(10-7-19)35(32,33)27-15-4-5-16-27/h6-11,17H,3-5,12-16H2,1-2H3,(H,25,29)
InChIKeyMBKNEWGJKRKHCB-UHFFFAOYSA-N
MW518.66 g/mol
LogP2.78
Rot. Bonds8

About 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide

3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 100801748) has the molecular formula C24H30N4O5S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID100801748
Molecular FormulaC24H30N4O5S2
Molecular Weight518.66 g/mol
Exact Mass518.17
IUPAC Name3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21
InChIInChI=1S/C24H30N4O5S2/c1-3-14-28-18(2)26-34(30,31)23-17-20(8-11-22(23)28)24(29)25-13-12-19-6-9-21(10-7-19)35(32,33)27-15-4-5-16-27/h6-11,17H,3-5,12-16H2,1-2H3,(H,25,29)
InChIKeyMBKNEWGJKRKHCB-UHFFFAOYSA-N
XLogP2.78
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1,1-dioxo-N-pentyl-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770851
N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
3-methyl-N-(2-methylpropyl)-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 22587493
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
1-methylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 100801339
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503
N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24980963
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
3-fluoro-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125800

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 100801748) is 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide is CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21.
What is the InChIKey of 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is MBKNEWGJKRKHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S2/c1-3-14-28-18(2)26-34(30,31)23-17-20(8-11-22(23)28)24(29)25-13-12-19-6-9-21(10-7-19)35(32,33)27-15-4-5-16-27/h6-11,17H,3-5,12-16H2,1-2H3,(H,25,29).
What are the key properties of 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide?
3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-4-propyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 100801748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).