N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C20H24N4O6S2 — CID 90901179

IUPACN-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(CC3CC3)C1=O)N2
InChIInChI=1S/C20H24N4O6S2/c1-31(27,28)22-12-7-8-14-16(9-12)32(29,30)23-19(21-14)17-18(25)13-3-2-4-15(13)24(20(17)26)10-11-5-6-11/h7-9,11,13,15,17,22H,2-6,10H2,1H3,(H,21,23)/t13-,15+,17?/m1/s1
InChIKeyWQDGEKHEFOATOT-LYFVRQJISA-N
MW480.57 g/mol
LogP1.18
Rot. Bonds5

About N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90901179) has the molecular formula C20H24N4O6S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID90901179
Molecular FormulaC20H24N4O6S2
Molecular Weight480.57 g/mol
Exact Mass480.11
IUPAC NameN-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(CC3CC3)C1=O)N2
InChIInChI=1S/C20H24N4O6S2/c1-31(27,28)22-12-7-8-14-16(9-12)32(29,30)23-19(21-14)17-18(25)13-3-2-4-15(13)24(20(17)26)10-11-5-6-11/h7-9,11,13,15,17,22H,2-6,10H2,1H3,(H,21,23)/t13-,15+,17?/m1/s1
InChIKeyWQDGEKHEFOATOT-LYFVRQJISA-N
XLogP1.18
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90901179) is N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(CC3CC3)C1=O)N2.
What is the InChIKey of N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is WQDGEKHEFOATOT-LYFVRQJISA-N. The full InChI is InChI=1S/C20H24N4O6S2/c1-31(27,28)22-12-7-8-14-16(9-12)32(29,30)23-19(21-14)17-18(25)13-3-2-4-15(13)24(20(17)26)10-11-5-6-11/h7-9,11,13,15,17,22H,2-6,10H2,1H3,(H,21,23)/t13-,15+,17?/m1/s1.
What are the key properties of N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 480.57 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90901179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).