N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide

C19H24N4O4S — CID 136793047

IUPACN-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C
InChIInChI=1S/C19H24N4O4S/c1-5-12(3)22-28(26,27)15-10-14(7-6-11(15)2)18-13(4)21-23-17(25)9-8-16(24)20-19(18)23/h6-7,10,12,22H,5,8-9H2,1-4H3,(H,20,24)/t12-/m1/s1
InChIKeyODVCRJFBVBWKHM-GFCCVEGCSA-N
MW404.49 g/mol
LogP2.62
Rot. Bonds5

About N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide

N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (PubChem CID 136793047) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
PubChem CID136793047
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C
InChIInChI=1S/C19H24N4O4S/c1-5-12(3)22-28(26,27)15-10-14(7-6-11(15)2)18-13(4)21-23-17(25)9-8-16(24)20-19(18)23/h6-7,10,12,22H,5,8-9H2,1-4H3,(H,20,24)/t12-/m1/s1
InChIKeyODVCRJFBVBWKHM-GFCCVEGCSA-N
XLogP2.62
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (CID 136793047) is N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide is CC[C@@H](C)NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
The InChIKey is ODVCRJFBVBWKHM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-5-12(3)22-28(26,27)15-10-14(7-6-11(15)2)18-13(4)21-23-17(25)9-8-16(24)20-19(18)23/h6-7,10,12,22H,5,8-9H2,1-4H3,(H,20,24)/t12-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide is sourced from PubChem (CID 136793047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).