4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide

C24H28N4O2S — CID 123299542

IUPAC4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide
SMILESCC1=CC=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n2cc(-c3cnn(C)c3)cc2C1
InChIInChI=1S/C24H28N4O2S/c1-17-6-11-23(26-31(29,30)22-9-7-20(8-10-22)24(2,3)4)28-16-18(13-21(28)12-17)19-14-25-27(5)15-19/h6-11,13-16,26H,12H2,1-5H3
InChIKeyYQNOVBAQAAEVMH-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.47
Rot. Bonds4

About 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide

4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide (PubChem CID 123299542) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide
PubChem CID123299542
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide
SMILESCC1=CC=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n2cc(-c3cnn(C)c3)cc2C1
InChIInChI=1S/C24H28N4O2S/c1-17-6-11-23(26-31(29,30)22-9-7-20(8-10-22)24(2,3)4)28-16-18(13-21(28)12-17)19-14-25-27(5)15-19/h6-11,13-16,26H,12H2,1-5H3
InChIKeyYQNOVBAQAAEVMH-UHFFFAOYSA-N
XLogP4.47
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]benzenesulfonamide
CID 118200756
4-methyl-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 121196562
N-(3,4-dichloro-1H-indol-7-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 164863639
4-tert-butyl-N-[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]benzenesulfonamide
CID 25134743
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
4-hydroxy-N-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 43535283
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-methylpyrazole-4-sulfonamide
CID 112695660
4-tert-butyl-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzenesulfonamide
CID 24662850
4-tert-butyl-N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]benzenesulfonamide
CID 3781906
N-(2-benzyl-5-methylpyrazol-3-yl)-4-tert-butylbenzenesulfonamide
CID 39854251
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22209366

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide (CID 123299542) is 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide is CC1=CC=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n2cc(-c3cnn(C)c3)cc2C1.
What is the InChIKey of 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide?
The InChIKey is YQNOVBAQAAEVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-6-11-23(26-31(29,30)22-9-7-20(8-10-22)24(2,3)4)28-16-18(13-21(28)12-17)19-14-25-27(5)15-19/h6-11,13-16,26H,12H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide?
4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide has a molecular weight of 436.58 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[8-methyl-2-(1-methylpyrazol-4-yl)-9H-pyrrolo[1,2-a]azepin-5-yl]benzenesulfonamide is sourced from PubChem (CID 123299542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).